2-chloro-6-(hydroxymethyl)pyridine-3-carboxylic acid

• ChemBase ID: 297238
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1cc(c(nc1CO)Cl)C(=O)O
• Canonical SMILES: OCc1ccc(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c8-6-5(7(11)12)2-1-4(3-10)9-6/h1-2,10H,3H2,(H,11,12)
• InChIKey: SDEJDSKCFJGWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(hydroxymethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(hydroxymethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Chloro-6-methoxypyridine-3-carboxylic acid; 2-Chloro-6-methoxynicotinic acid

Database IDs

• CAS Number: 503000-87-1
• MDL Number: MFCD08236845
• PubChem SID: 180682769
• PubChem CID: 73995162

CALCULATED PROPERTIES

• Acid pKa: 3.6097548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3345562
• LogD (pH = 7.4): -2.78815
• Log P: 0.55150026
• Molar Refractivity: 43.3171 cm^3
• Polarizability: 16.328367 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-234°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%