5-chloro-2-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 51070
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: C(=O)(c1cc(cnc1O)Cl)O
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O)O
• InChI: InChI=1S/C6H4ClNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
• InChIKey: XBHXNMLFJZTSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-hydroxypyridine-3-carboxylic acid
• Synonyms: 5-Chloro-2-hydroxypyridine-3-carboxylic acid; 3-Carboxy-5-chloro-2-hydroxypyridine; 5-Chloro-2-hydroxynicotinic acid 97+%; 5-Chloro-2-hydroxynicotinic acid; 5-Chloro-2-hydroxynicotinic acid; 5-氯-2-羟基烟酸

Database IDs

• CAS Number: 38076-80-1
• MDL Number: MFCD00204158
• PubChem SID: 162055833
• PubChem CID: 162286

CALCULATED PROPERTIES

• Acid pKa: 3.4373186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09381931
• LogD (pH = 7.4): -1.4351137
• Log P: 1.9580932
• Molar Refractivity: 38.2565 cm^3
• Polarizability: 14.453656 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-260°C

Safety Information

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