2-amino-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 70300
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(c(cc(cn1)Cl)C(=O)O)N
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O)N
• InChI: InChI=1S/C6H5ClN2O2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: FYVCCMWINPVVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-chloropyridine-3-carboxylic acid
• Synonyms: 2-Amino-5-chloropyridine-3-carboxylic acid

Database IDs

• CAS Number: 52833-93-9
• MDL Number: MFCD09839254
• PubChem SID: 162036023
• PubChem CID: 19390728

CALCULATED PROPERTIES

• Acid pKa: 2.4690535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14042588
• LogD (pH = 7.4): -1.5144999
• Log P: 0.7121366
• Molar Refractivity: 40.976 cm^3
• Polarizability: 14.925476 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%