4-chloro-6-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 289127
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: O=C(O)c1cnc(O)cc1Cl
• Canonical SMILES: Oc1ncc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C6H4ClNO3/c7-4-1-5(9)8-2-3(4)6(10)11/h1-2H,(H,8,9)(H,10,11)
• InChIKey: VHAMXXDHIPPOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-6-hydroxypyridine-3-carboxylic acid
• Synonyms: 4-Chloro-6-hydroxynicotinic acid

Database IDs

• CAS Number: 73038-85-4
• MDL Number: MFCD13189223
• PubChem SID: 180674658
• PubChem CID: 19067739

CALCULATED PROPERTIES

• Acid pKa: 3.654408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53512806
• LogD (pH = 7.4): -2.0154583
• Log P: 1.3080932
• Molar Refractivity: 38.2565 cm^3
• Polarizability: 14.465518 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%