Pyridine

  • GreenMolBD CID : 14
  • Molecular Formula : C5H5N
  • Molecular Weight : 79.102
  • Exact Molecular Mass : 79.0422
  • IUPAC Name : pyridine
  • InChI : InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
  • InChI Key : JUJWROOIHBZHMG-UHFFFAOYSA-N
  • Canonical SMILES : C1=CC=NC=C1
  • Isomeric SMILES : c1ccncc1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Pyridine; Heteroaromatic compound; Azacycle; Organic nitrogen compound; Organopnictogen compound; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.0816 12.89 0 1 6 0 6 6 2.4237 119.794 97.2661 0.660315

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
25.016963 1.86 -5.027 -9.99266 -0.06156 4.966

4. Compound Reactivity

DLP nRFG nLMR
9 0 2

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Non-Toxic 0.596063 11980 0.0693846 Mild Strong Severe Non-Degradable 0.102101 10.0325

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
PYRIDINE
Azabenzene
110-86-1
Azine
Pyridin
Piridina
Pirydyna
Pyridin [German]
Pirydyna [Polish]
Piridina [Italian]
RCRA waste number U196
NCI-C55301
Caswell No. 717
pyridine-ring
CHEBI:16227
FEMA Number 2966
CP 32
UNII-NH9L3PP67S
NSC 406123
FEMA No. 2966
CCRIS 2926
HSDB 118
EINECS 203-809-9
UN1282
RCRA waste no. U196
EPA Pesticide Chemical Code 069202
AI3-01240
pyridine fraction
JUJWROOIHBZHMG-UHFFFAOYSA-N
MFCD00011732
Pentadeuteropyridine
Pyridine [UN1282] [Flammable liquid]
PYRIDINE- D5
Pyridine, ACS reagent, >=99.0%
Pyridine, ReagentPlus(R), >=99%
pyridine-
2-pyridinyl
4-pyridinyl
0PY
Pyridine, anhydrous
Pyridine, 99%
Pyridine, ACS reagent
Pyridine, >=99%
PYRIDINE, ACS
Pyridine, HPLC Grade
AC1Q2ARA
DSSTox_CID_1924
bmse000432
Epitope ID:140099
WLN: T6NJ
PYRIDINE (15N)
Pyridine, p.a., 99%
AC1L1AM2
AC1Q2AR9
DSSTox_RID_76405
NCIOpen2_002809
NCIOpen2_007786
NCIOpen2_007866
NCIOpen2_007986
NCIOpen2_007999
NH9L3PP67S
DSSTox_GSID_21924
Pyridine, LR, >=99%
Pyridine, 99% 500ml
Pyridine, analytical standard
543-54-4 (monosulfate)
ACMC-20a483
Pyridine, anhydrous, 99.8%
628-13-7 (hydrochloride)
CHEMBL266158
DTXSID9021924
POLY(3 5-PYRIDINEDIYL)
Pyridine, AR, >=99.5%
CTK0H7158
KS-00000WJV
15598-34-2 (perchlorate)
18820-82-1 (hydrobromide)
MolPort-000-872-057
Pyridine, >=99.5% (GC)
32001-55-1 (hydrofluoride)
LS-13
LTBB002420
TRANSGENIC LECM (PYRIDINE)
ZINC895354
Pyridine, for HPLC, >=99.9%
Tox21_200960
ANW-41400
ANW-56401
BDBM50176909
NSC141574
NSC406123
STL264195
AKOS000120998
MCULE-4028120692
NSC-141574
NSC-406123
Pyridine, biotech. grade, >=99.9%
RP17908
RTR-002198
UN 1282
NCGC00091476-01
NCGC00091476-02
NCGC00258513-01
Pyridine [UN1282] [Flammable liquid]
Pyridine, SAJ first grade, >=99.0%
AJ-24181
AN-22628
BP-13452
CAS-110-86-1
CJ-04471
HE027241
HE095340
HE100352
HE104240
HE295400
HE313916
HE420381
NCI60_006101
Pyridine, JIS special grade, >=99.5%
Pyridine, p.a., ACS reagent, 99.0%
ZB015028
Pyridine, purification grade, >=99.75%
AB1007260
Pyridine, spectrophotometric grade, >=99%
TR-002198
FT-0654216
FT-0658212
FT-0658683
P0549
Q0034
Q0045
X4374
1175-EP0930075A1
1175-EP1441224A2
1175-EP2269977A2
1175-EP2269978A2
1175-EP2269985A2
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1175-EP2269989A1
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1175-EP2269993A1
1175-EP2270001A1
1175-EP2270002A1
1175-EP2270003A1
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1175-EP2270008A1
1175-EP2270010A1
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1175-EP2270505A1
1175-EP2272509A1
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1175-EP2272517A1
1175-EP2272537A2
1175-EP2272813A2
1175-EP2272817A1
1175-EP2272822A1
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1175-EP2272826A1
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1175-EP2272838A1
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1175-EP2272840A1
1175-EP2272841A1
1175-EP2272844A1
1175-EP2272845A2
1175-EP2272849A1
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1175-EP2279750A1
1175-EP2280000A1
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1175-EP2280957A1
1175-EP2281563A1
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1175-EP2281821A1
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1175-EP2281824A1
1175-EP2284149A1
1175-EP2284150A2
1175-EP2284151A2
1175-EP2284152A2
1175-EP2284153A2
1175-EP2284155A2
1175-EP2284156A2
1175-EP2284157A1
1175-EP2284159A1
1175-EP2284160A1
1175-EP2284164A2
1175-EP2284169A1
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1175-EP2284174A1
1175-EP2284920A1
1175-EP2286811A1
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1175-EP2287140A2
1175-EP2287147A2
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1175-EP2287150A2
1175-EP2287152A2
1175-EP2287153A1
1175-EP2287155A1
1175-EP2287157A1
1175-EP2287160A1
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1175-EP2287165A2
1175-EP2287166A2
1175-EP2287167A1
1175-EP2289509A2
1175-EP2289868A1
1175-EP2289871A1
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1175-EP2289884A1
1175-EP2289885A1
1175-EP2289887A2
1175-EP2289888A2
1175-EP2289891A2
1175-EP2289893A1
1175-EP2289894A2
1175-EP2289897A1
1175-EP2289965A1
1175-EP2292228A1
1175-EP2292586A2
1175-EP2292590A2
1175-EP2292592A1
1175-EP2292593A2
1175-EP2292595A1
1175-EP2292596A2
1175-EP2292597A1
1175-EP2292604A2
1175-EP2292606A1
1175-EP2292610A1
1175-EP2292611A1
1175-EP2292613A1
1175-EP2292615A1
1175-EP2292617A1
1175-EP2292618A1
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1175-EP2292620A2
1175-EP2292629A1
1175-EP2292630A1
1175-EP2295053A1
1175-EP2295402A2
1175-EP2295406A1
1175-EP2295408A1
1175-EP2295409A1
1175-EP2295410A1
1175-EP2295411A1
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1175-EP2295413A1
1175-EP2295414A1
1175-EP2295415A1
1175-EP2295416A2
1175-EP2295417A1
1175-EP2295418A1
1175-EP2295419A2
1175-EP2295425A1
1175-EP2295426A1
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1175-EP2295429A1
1175-EP2295432A1
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1175-EP2295437A1
1175-EP2295439A1
1175-EP2295441A2
1175-EP2295503A1
1175-EP2298312A1
1175-EP2298729A1
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1175-EP2305808A1
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1175-EP2308840A1
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1175-EP2308848A1
1175-EP2308849A1
1175-EP2308850A1
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1175-EP2308858A1
1175-EP2308861A1
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1175-EP2308868A1
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1175-EP2311451A1
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1175-EP2380568A1
1175-EP2380867A1
1175-EP2380869A1
1175-EP2380870A1
1175-EP2380874A2
C00747
14835-EP2272517A1
14835-EP2272846A1
14835-EP2277868A1
14835-EP2277869A1
14835-EP2277870A1
14835-EP2280002A1
14835-EP2280011A1
14835-EP2280948A1
14835-EP2284166A1
14835-EP2287158A1
14835-EP2292592A1
14835-EP2292608A1
14835-EP2292625A1
14835-EP2295422A2
14835-EP2295436A1
14835-EP2298305A1
14835-EP2298749A1
14835-EP2298750A1
14835-EP2298769A1
14835-EP2298773A1
14835-EP2305657A2
14835-EP2308852A1
14835-EP2308866A1
14835-EP2308878A2
14835-EP2311806A2
14835-EP2316457A1
14835-EP2316830A2
14835-EP2371806A1
14835-EP2371807A1
300181X
A802257
I02-1797
J-002482
InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5
F0001-0227
Pyridine, puriss. p.a., ACS reagent, >=99.8% (GC)
Pyridine, pharmaceutical secondary standard
traceable to USP
Pyridine, suitable for hydroxyl value determination, >=99.5%
Pyridine, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5% (GC)
Pyridine, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.8% (GC)
Pyridine, puriss., Reag. Ph. Eur., dried, >=99.5% (GC), <=0.0075% water
152758-95-7
163392-20-9
45410-39-7
62301-32-0
6999-00-4
733733-47-6
82005-06-9
85404-19-9
85404-20-2
857961-06-9
2-pyridyl
3-pyridyl
4-pyridyl
EC 203-809-9
Certified Reference Material
15905-71-2
29761-81-7
29761-82-8

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Pyridine
Abelmoschus esculentus (L.) Moench Pod 3
Colocasia esculenta Linn. Cormel 2 , 5
Mangifera indica Fruit 7

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
29 nuclear factor kappa B subunit 1 NFKB1 Homo sapiens 0.0121 1159509
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 2.1522 720692
32 thyroid stimulating hormone receptor TSHR Homo sapiens 15.8489 926
32 thyroid stimulating hormone receptor TSHR Homo sapiens 15.8489 938

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
93374481ISpharmSource URLSource DetailI02-1797Source Record URL
223533352A&J Pharmtech CO., LTD.Source URLSource DetailAJ-24181Source Record URL
223489825A&J Pharmtech CO., LTD.Source URLSource DetailCJ-04471Source Record URL
223469097A&J Pharmtech CO., LTD.Source URLSource DetailZB015028Source Record URL
87575564TCI (Tokyo Chemical Industry)Source URLSource DetailQ0034Source Record URL
162039329Chembase.cnSource URLSource Detail74410Source Record URL
329747447Sigma-AldrichSource URLSource Detail02486_SIALSource Record URL
329751044Sigma-AldrichSource URLSource Detail16037_SIGALDSource Record URL
57647741Sigma-AldrichSource URLSource Detail184527_SIALSource Record URL
329752728Sigma-AldrichSource URLSource Detail24-6500_SAJSource Record URL
329752729Sigma-AldrichSource URLSource Detail24-6510_SAJSource Record URL
329752730Sigma-AldrichSource URLSource Detail24-6535_SAJSource Record URL
329752936Sigma-AldrichSource URLSource Detail270407_SIGALDSource Record URL
57648214Sigma-AldrichSource URLSource Detail270970_SIALSource Record URL
329753979Sigma-AldrichSource URLSource Detail320498_SIGALDSource Record URL
329754576Sigma-AldrichSource URLSource Detail33553_SIGALDSource Record URL
329755096Sigma-AldrichSource URLSource Detail34945_SIGALDSource Record URL
329755266Sigma-AldrichSource URLSource Detail360570_SIGALDSource Record URL
329756391Sigma-AldrichSource URLSource Detail437611_SIALSource Record URL
329756495Sigma-AldrichSource URLSource Detail443417_SIALSource Record URL
329757450Sigma-AldrichSource URLSource Detail494410_SIGALDSource Record URL
329759973Sigma-AldrichSource URLSource Detail644382_ALDRICHSource Record URL
329760652Sigma-AldrichSource URLSource Detail676772_SIGALDSource Record URL
329769262Sigma-AldrichSource URLSource Detail82702_SIGALDSource Record URL
57652927Sigma-AldrichSource URLSource Detail82704_SIALSource Record URL
329817382Sigma-AldrichSource URLSource DetailL093000_ALDRICHSource Record URL
329817671Sigma-AldrichSource URLSource DetailL930000-HH_ALDRICHSource Record URL
329820233Sigma-AldrichSource URLSource DetailP57506_SIGALDSource Record URL
329823467Sigma-AldrichSource URLSource DetailPHR1558_SIALSource Record URL
329827815Sigma-AldrichSource URLSource DetailV000193_VETECSource Record URL
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