6-amino-2-chloropyridine-3-carboxylic acid

• ChemBase ID: 804014
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: OC(=O)c1ccc(nc1Cl)N
• Canonical SMILES: Nc1ccc(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c7-5-3(6(10)11)1-2-4(8)9-5/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: USUMQEZUENCWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-amino-2-chloropyridine-3-carboxylic acid
• Synonyms: 6-AMINO-2-CHLORO-NICOTINIC ACID

Database IDs

• CAS Number: 6313-55-9

CALCULATED PROPERTIES

• Acid pKa: 3.7240236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7848289
• LogD (pH = 7.4): -2.2978292
• Log P: 1.0029098
• Molar Refractivity: 42.0373 cm^3
• Polarizability: 14.995404 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%