6-amino-4-chloropyridine-2-carboxylic acid

• ChemBase ID: 815132
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: OC(=O)c1cc(cc(n1)N)Cl
• Canonical SMILES: Clc1cc(N)nc(c1)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c7-3-1-4(6(10)11)9-5(8)2-3/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: YOKDRYRDGVXAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-amino-4-chloropyridine-2-carboxylic acid
• Synonyms: 6-amino-4-chloropicolinic acid

Database IDs

• CAS Number: 1060808-93-6

CALCULATED PROPERTIES

• Acid pKa: 1.6347821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6567868
• LogD (pH = 7.4): -1.6623995
• Log P: -0.5926768
• Molar Refractivity: 40.604 cm^3
• Polarizability: 14.930865 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%