6-amino-4-chloropyridine-3-carboxylic acid

• ChemBase ID: 815133
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: OC(=O)c1c(cc(nc1)N)Cl
• Canonical SMILES: Nc1cc(Cl)c(cn1)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: OXBLGNNZCHCRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-amino-4-chloropyridine-3-carboxylic acid
• Synonyms: 6-amino-4-chloronicotinic acid

Database IDs

• CAS Number: 1060808-94-7

CALCULATED PROPERTIES

• Acid pKa: 2.1677773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.96563375
• LogD (pH = 7.4): -2.2892706
• Log P: -0.75979865
• Molar Refractivity: 40.976 cm^3
• Polarizability: 14.9415455 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%