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

• ChemBase ID: 801476
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: n1c(cc(c(c1)Cl)C(=O)O)N
• Canonical SMILES: Nc1ncc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: IQQMNKMMHSZIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-amino-5-chloropyridine-4-carboxylic acid
• Synonyms: 2-AMINO-5-CHLORO-4-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 929302-26-1

CALCULATED PROPERTIES

• Acid pKa: 4.2527637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51192087
• LogD (pH = 7.4): -2.2322872
• Log P: 0.6575362
• Molar Refractivity: 40.976 cm^3
• Polarizability: 14.942213 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%