4-chloro-2-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 289124
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: O=C(O)c1c(O)nccc1Cl
• Canonical SMILES: OC(=O)c1c(Cl)ccnc1O
• InChI: InChI=1S/C6H4ClNO3/c7-3-1-2-8-5(9)4(3)6(10)11/h1-2H,(H,8,9)(H,10,11)
• InChIKey: IHLBCGVADAYUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-hydroxypyridine-3-carboxylic acid
• Synonyms: 4-Chloro-2-hydroxynicotinic acid

Database IDs

• CAS Number: 605661-82-3
• MDL Number: MFCD20647073
• PubChem SID: 180674655
• PubChem CID: 20732223

CALCULATED PROPERTIES

• Acid pKa: 3.3467405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18178299
• LogD (pH = 7.4): -1.4580468
• Log P: 1.9580932
• Molar Refractivity: 38.2565 cm^3
• Polarizability: 14.467058 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%