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

• ChemBase ID: 814877
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: OC(=O)c1cc(cc(n1)Cl)N
• Canonical SMILES: Nc1cc(Cl)nc(c1)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c7-5-2-3(8)1-4(9-5)6(10)11/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: SSSUQLVGYOIGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 546141-56-4

CALCULATED PROPERTIES

• Acid pKa: 1.61444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6856928
• LogD (pH = 7.4): -2.1309595
• Log P: -0.4356128
• Molar Refractivity: 41.3518 cm^3
• Polarizability: 14.981143 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%