Picoline, gamma

Details

• Internal ID: aade18a4-f6a1-436e-8e32-caaaa1978df1
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: 4-methylpyridine
• SMILES (Canonical): CC1=CC=NC=C1
• SMILES (Isomeric): CC1=CC=NC=C1
• InChI: InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
• InChI Key: FKNQCJSGGFJEIZ-UHFFFAOYSA-N
• Popularity: 1,553 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₇N
• Molecular Weight: 93.13 g/mol
• Exact Mass: 93.057849228 g/mol
• Topological Polar Surface Area (TPSA): 12.90 Ų
• XlogP: 1.20

Synonyms

• 4-Picoline
• 108-89-4
• Pyridine, 4-methyl-
• p-Picoline
• gamma-Picoline
• p-Methylpyridine
• 4-methyl pyridine
• 4-methyl-pyridine
• gamma-Methylpyridine
• Ba 35846
• .gamma.-Picoline
• 4-Mepy
• NSC 18252
• CCRIS 1723
• HSDB 5386
• UNII-TJD6V9SSO7
• TJD6V9SSO7
• 4-methylpyridinium
• EINECS 203-626-4
• DTXSID4021892
• CHEBI:32547
• .gamma.-Methylpyridine
• AI3-24111
• PICOLINE, GAMMA
• NSC-18252
• 4-METHYL-D1-PYRIDINE
• DTXCID201892
• 4-PICOLINE-METHYL-D3
• BA-35846
• 69046-49-7
• CAS-108-89-4
• gamma-picolin
• 4-pi-coline
• para-Methylpyridine
• 4-Methylpyridine, 98%
• 4-Methylpyridine, 99%
• NCIOpen2_007706
• WLN: T6NJ D1
• CHEMBL15544
• .GAMMA.-PICOLINE [MI]
• 4-METHYLPYRIDINE [HSDB]
• NSC18252
• Tox21_201400
• Tox21_302961
• MFCD00006440
• AKOS000119191
• AM81280
• RTE3_000025
• NCGC00249042-01
• NCGC00256613-01
• NCGC00258951-01
• 4-Picoline, analytical reference material
• PD182276
• 4-METHYL-PYRIDINE (GAMMA-PICOLINE)
• 4-Picoline, technical, >=98.0% (GC)
• p-Picoline [UN2313] [Flammable liquid]
• A2139
• FT-0626621
• P0417
• EN300-19109
• PK04_181300
• A801938
• Q-200501
• Q2189778
• F0001-0182
• InChI=1/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.59%	93.65%
CHEMBL1951	P21397	Monoamine oxidase A	84.94%	91.49%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	84.11%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	83.96%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.08%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.47%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.28%	98.95%

Plants that contains it

• Camellia sinensis
• Nicotiana tabacum

Cross-Links

• PubChem: 7963
• LOTUS: LTS0065851
• wikiData: Q2189778