5-amino-4-chloropyridine-2-carboxylic acid

• ChemBase ID: 815030
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: OC(=O)c1cc(c(cn1)N)Cl
• Canonical SMILES: OC(=O)c1ncc(c(c1)Cl)N
• InChI: InChI=1S/C6H5ClN2O2/c7-3-1-5(6(10)11)9-2-4(3)8/h1-2H,8H2,(H,10,11)
• InChIKey: SQSKERWNMLRSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-amino-4-chloropyridine-2-carboxylic acid
• Synonyms: 5-amino-4-chloropicolinic acid

Database IDs

• CAS Number: 1060804-26-3

CALCULATED PROPERTIES

• Acid pKa: 1.2082868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0684477
• LogD (pH = 7.4): -2.6443174
• Log P: 0.57412535
• Molar Refractivity: 40.2905 cm^3
• Polarizability: 14.933797 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%