3-Ethylpyridine

  • GreenMolBD CID : 95
  • Molecular Formula : C7H9N
  • Molecular Weight : 107.156
  • Exact Molecular Mass : 107.073
  • IUPAC Name : 3-ethylpyridine
  • InChI : InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3
  • InChI Key : MFEIKQPHQINPRI-UHFFFAOYSA-N
  • Canonical SMILES : CCC1=CN=CC=C1
  • Isomeric SMILES : CCc1cccnc1
  • 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
1.64397 12.89 0 1 8 1 6 6 3.3615 168.653 131.73 0.635365

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
5.186872 2 -4.916 -9.78908 -0.04282 4.873

4. Compound Reactivity

DLP nRFG nLMR
5 0 3

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)
Non-Carcinogen Non-Mutagen Non-Toxic 0.617147 28419.5 0.0871981 Mild Strong Severe Non-Degradable 0.0994989 35.1193

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
3-ETHYLPYRIDINE
536-78-7
Pyridine, 3-ethyl-
3-Ethyl pyridine
beta-Lutidine
beta-Ethylpyridine
3-Ethyl-pyridine
5-Ethylpyridine
UNII-A25I3EZ88V
MFEIKQPHQINPRI-UHFFFAOYSA-N
SBB060374
Lutidine, beta-
3ethylpyridine
FEMA No. 3394
pyridine,3-ethyl-
EINECS 208-647-2
3-(C2H5)-pyridine
3-Ethylpyridine, 98%
ACMC-209l9k
AC1L1W0W
AC1Q2U3V
SCHEMBL10607
KSC182I7R
CHEMBL23025
A25I3EZ88V
SCHEMBL8516557
SCHEMBL8516560
DTXSID6060212
FEMA 3394
3-Ethylpyridine, >=98%, FG
MolPort-001-789-486
EBD51358
ZINC2034880
7661AB
ANW-31830
MFCD00006413
AKOS009031547
AM81306
DS-2812
MCULE-4389336407
NE10443
RP18876
RTR-004843
3-Ethylpyridine, technical grade, 94%
AJ-33017
AK116947
AN-21305
BC223674
BP-11274
CJ-31948
HC150258
HE000187
HE349852
KB-31686
SC-15533
AB1005953
DB-016004
KB-302782
PYRIDINE,3-ETHYL-,RADICAL ION(1+)
ST2410668
4CH-016633
E0169
FT-0615666
ST51046563
EN300-20087
I02-0403
Q-100608
Z955123740
InChI=1/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H
151103-56-9

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
3-Ethylpyridine
Abelmoschus esculentus (L.) Moench Pod 3
Olea europea 6

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

10. Chemical Vendors

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