6-amino-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 265847
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(C(=O)O)cc(c(nc1)N)Cl
• Canonical SMILES: OC(=O)c1cnc(c(c1)Cl)N
• InChI: InChI=1S/C6H5ClN2O2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: ODKOPTSSZHBINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-amino-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-amino-5-chloropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11132184
• PubChem SID: 164321757
• PubChem CID: 14371381

CALCULATED PROPERTIES

• Acid pKa: 1.92605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.92599905
• LogD (pH = 7.4): -2.4234288
• Log P: -0.370379
• Molar Refractivity: 40.976 cm^3
• Polarizability: 14.938497 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 338 - 340°C
• Hydrophobicity(logP): 1.277

Product Information

• Purity: 95%