4-methylpyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 74196
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: n1cc(c(cc1)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cnccc1C.Cl
• InChI: InChI=1S/C7H7NO2.ClH/c1-5-2-3-8-4-6(5)7(9)10;/h2-4H,1H3,(H,9,10);1H
• InChIKey: QNKFCIXWPNMUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-methylpyridine-3-carboxylic acid hydrochloride
• Synonyms: 4-Methylnicotinic acid hydrochloride; 4-Methylpyridine-3-carboxylic acid hydrochloride; 4-Methylnicotinic acid hydrochloride; 4-甲基烟碱盐酸盐

Database IDs

• CAS Number: 94015-05-1
• MDL Number: MFCD00832700
• PubChem SID: 162039115
• PubChem CID: 2796506

CALCULATED PROPERTIES

• Log P: -0.26759207
• Molar Refractivity: 36.1985 cm^3
• Polarizability: 13.547469 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.8646415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38763085
• LogD (pH = 7.4): -1.6485449

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%; 97%; 98%