4-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 67481
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: C(=O)(c1c(ccnc1)O)O
• Canonical SMILES: OC(=O)c1cnccc1O
• InChI: InChI=1S/C6H5NO3/c8-5-1-2-7-3-4(5)6(9)10/h1-3H,(H,7,8)(H,9,10)
• InChIKey: CHCUBGPSZDGABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxypyridine-3-carboxylic acid
• Synonyms: 4-Hydroxynicotinic acid; 4-Hydroxypyridine-3-carboxylic acid; 4-Hydroxynicotinic acid; 4-Hydroxy-nicotinic acid; 4-羟基烟酸

Database IDs

• CAS Number: 609-70-1
• EC Number: 210-197-7
• MDL Number: MFCD00040286
• PubChem SID: 162033216
• PubChem CID: 69113

CALCULATED PROPERTIES

• Acid pKa: 1.5516962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2222995
• LogD (pH = 7.4): -2.6093764
• Log P: 0.24854073
• Molar Refractivity: 33.1382 cm^3
• Polarizability: 12.463443 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-259°C
• Partition Coefficient: 0.04

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• 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: 95+%; 98%