2-amino-4-chloropyridine-3-carboxylic acid

• ChemBase ID: 289125
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: Nc1nccc(Cl)c1C(=O)O
• Canonical SMILES: OC(=O)c1c(Cl)ccnc1N
• InChI: InChI=1S/C6H5ClN2O2/c7-3-1-2-9-5(8)4(3)6(10)11/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: MLPOLUVNNXZDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-4-chloropyridine-3-carboxylic acid
• Synonyms: 2-Amino-4-chloronicotinic acid

Database IDs

• CAS Number: 605661-83-4
• MDL Number: MFCD20642341
• PubChem SID: 180674656
• PubChem CID: 21527687

CALCULATED PROPERTIES

• Acid pKa: 2.7691865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11286074
• LogD (pH = 7.4): -1.4254436
• Log P: 0.03963943
• Molar Refractivity: 40.976 cm^3
• Polarizability: 14.942748 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%