5-methylpyridine-3-carboxylic acid

• ChemBase ID: 66770
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: C(=O)(c1cc(cnc1)C)O
• Canonical SMILES: Cc1cc(cnc1)C(=O)O
• InChI: InChI=1S/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10)
• InChIKey: DJDHHXDFKSLEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-methylpyridine-3-carboxylic acid
• Synonyms: 5-Methylpyridine-3-carboxylic acid; 5-Methylnicotinic acid; 5-Methylnicotinic acid; 5-Methylpyridine-3-carboxylic acid; 5-methylpyridine-3-carboxylic acid; 5-Methylnicotinic acid; 5-甲基烟酸; 5-甲基吡啶-3-甲酸; 5-甲基烟酸

Database IDs

• CAS Number: 3222-49-9
• EC Number: 000-000-0
• MDL Number: MFCD00829036
• Beilstein Number: 112288
• PubChem SID: 162032506
• PubChem CID: 256208

CALCULATED PROPERTIES

• Acid pKa: 1.7223605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42407325
• LogD (pH = 7.4): -1.8194435
• Log P: -0.23526466
• Molar Refractivity: 36.1985 cm^3
• Polarizability: 13.548296 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-215 °C; 210-212°C; 210-215°C
• Hydrophobicity(logP): 1.298

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; TECH
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

Sigma Aldrich - 681237

Packaging
1 g in glass bottle