2-Methylpyridine

  • GreenMolBD CID : 25
  • Molecular Formula : C6H7N
  • Molecular Weight : 93.129
  • Exact Molecular Mass : 93.0578
  • IUPAC Name : 2-methylpyridine
  • InChI : InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
  • InChI Key : BSKHPKMHTQYZBB-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=CC=N1
  • Isomeric SMILES : Cc1ccccn1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.

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

Methylpyridine; 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
1.39002 12.89 0 1 7 0 6 6 2.8974 144.224 114.498 0.645727

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
14.108402 1.7 -4.885 -9.73571 -0.03449 4.851

4. Compound Reactivity

DLP nRFG nLMR
8 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 1.52125 12985.4 0.083799 Mild Strong Severe Non-Degradable 0.228256 11.1096

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
2-METHYLPYRIDINE
2-Picoline
109-06-8
o-Picoline
alpha-Picoline
Pyridine, 2-methyl-
Picoline
a-picoline
METHYLPYRIDINE
Pyridine, methyl-
alpha-Methylpyridine
o-Methylpyridine
PICOLINE, ALPHA
2-METHYL-PYRIDINE
RCRA waste number U191
.alpha.-Methylpyridine
.alpha.-Picoline
NSC 3409
2-Mepy
CCRIS 1721
HSDB 101
AI3-2409
UNII-3716Q16Q6A
EINECS 203-643-7
RCRA waste no. U191
AI3-24109
CHEBI:50415
BSKHPKMHTQYZBB-UHFFFAOYSA-N
NCGC00160644-01
DSSTox_CID_1899
DSSTox_RID_76392
DSSTox_GSID_21899
1333-41-1
CAS-109-06-8
alphap
Alpha picoline
2-methylpridine
2-methyl-pyridin
2--picoline
2-Methyl pyridine
Picoline (Related)
Picoline, .alpha.
PubChem15899
ACMC-20aj4x
2-Pyridylmethyl radica1
AC1L1PZF
2-Methylpyridine, 98%
AC1Q2R2B
NCIOpen2_007826
NCIOpen2_007919
WLN: T6NJ B1
BIDD:ER0295
CHEMBL15732
2-Picolin (2-Methylpyridine)
2-Picoline, analytical standard
2-Picoline, 98% 100ml
DTXSID9021899
CTK0H6378
NSC3409
MolPort-019-379-301
NSC-3409
Tox21_111951
Tox21_201693
MFCD00006332
STL268873
ZINC38192546
2-Methylpyridine-Pyridine, 2-methyl-
AKOS000119190
ZINC328578702
3716Q16Q6A
AC14933
AM81276
MCULE-3857746542
RP17904
TRA0005960
TRA0055495
KS-0000006I
NCGC00160644-02
NCGC00259242-01
AK106183
AN-22539
HE000129
HE140269
HE144670
HE306970
KB-25560
SC-16377
o-Picoline [UN2313] [Flammable liquid]
DB-023694
KB-232113
LS-109608
o-Picoline [UN2313] [Flammable liquid]
RT-000701
ST2417109
FT-0613358
P0415
A15108
C14447
68007-EP2277864A1
68007-EP2308874A1
72795-EP2277878A1
72795-EP2305652A2
72795-EP2309584A1
2-Methylpyridine, Lonza quality, >=99.0% (GC)
J-510091
F0001-0192
InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H
45505-34-8
82005-07-0

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Methylpyridine
Abelmoschus esculentus (L.) Moench Pod 3

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
57 estrogen receptor 1 ESR1 Homo sapiens 10.6717 743075
57 estrogen receptor 1 ESR1 Homo sapiens 59.3592 743069
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 0.4715 720691
51 retinoic acid receptor alpha RARA Homo sapiens 52.4391 1159552
51 retinoic acid receptor alpha RARA Homo sapiens 52.4391 1159555

10. Chemical Vendors

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347741494Yuhao ChemicalSource URLSource DetailJZ4543Source Record URL
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204407737TractusSource URLSource DetailRT-000701Source Record URL
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223080502Angene ChemicalSource URLSource DetailAGN-PC-00UN7NSource Record URL
340510337LGC StandardsSource URLSource DetailDRE-C16201500Source Record URL
162096667Chembase.cnSource URLSource Detail111921Source Record URL
316397335abcr GmbHSource URLSource DetailAB118584Source Record URL
152240755CAPOTSource URLSource Detail15899Source Record URL
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126725964Amadis ChemicalSource URLSource DetailA15108Source Record URL
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251886293labseekerSource URLSource DetailSC-16377Source Record URL
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252050577Bide Pharmatech Ltd.Source URLSource DetailBD41164Source Record URL
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3603010511717 CheMall CorporationSource URLSource DetailBG07142339Source Record URL
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318312453Chem-Space.com DatabaseSource URLSource DetailCSC000210061Source Record URL
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104316536ABI ChemSource URLSource DetailAC1L1PZFSource Record URL
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252404434MolepediaSource URLSource DetailM90003587PSource Record URL
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346402027King ScientificSource URLSource DetailKS-0000006ISource Record URL
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