5-amino-3-chloropyridine-2-carboxylic acid

• ChemBase ID: 801930
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: n1c(c(cc(c1)N)Cl)C(=O)O
• Canonical SMILES: Nc1cnc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c7-4-1-3(8)2-9-5(4)6(10)11/h1-2H,8H2,(H,10,11)
• InChIKey: YPRMDVNOKYHKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-amino-3-chloropyridine-2-carboxylic acid
• Synonyms: 5-AMINO-3-CHLOROPYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 0.8337026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3469905
• LogD (pH = 7.4): -2.7725737
• Log P: 0.57412535
• Molar Refractivity: 40.2905 cm^3
• Polarizability: 14.957553 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%