methyl 6-methylpyridine-2-carboxylate

• ChemBase ID: 68414
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(cccc(n1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(n1)C
• InChI: InChI=1S/C8H9NO2/c1-6-4-3-5-7(9-6)8(10)11-2/h3-5H,1-2H3
• InChIKey: CYWIZMOZBTXFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-methylpyridine-2-carboxylate
• Synonyms: Methyl 6-methylpyridine-2-carboxylate; 6-Methylpyridine-2-carboxylic acid methyl ester; Methyl 6-methylpyridine-2-carboxylate

Database IDs

• CAS Number: 13602-11-4
• EC Number: 237-085-0
• MDL Number: MFCD06203670
• PubChem SID: 162034145
• PubChem CID: 73022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0750962
• LogD (pH = 7.4): 1.076256
• Log P: 1.0762708
• Molar Refractivity: 40.1459 cm^3
• Polarizability: 15.63194 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 242°C
• Hydrophobicity(logP): 0.866

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%