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

• ChemBase ID: 69158
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(c(ccc(n1)Cl)N)C(=O)O
• Canonical SMILES: Clc1ccc(c(n1)C(=O)O)N
• InChI: InChI=1S/C6H5ClN2O2/c7-4-2-1-3(8)5(9-4)6(10)11/h1-2H,8H2,(H,10,11)
• InChIKey: TXGSKLHDWJCBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-6-chloropyridine-2-carboxylic acid
• Synonyms: 3-Amino-6-chloropyridine-2-carboxylic acid

Database IDs

• CAS Number: 866807-27-4
• MDL Number: MFCD09264291
• PubChem SID: 162034887
• PubChem CID: 53393434

CALCULATED PROPERTIES

• Acid pKa: 4.292611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21190813
• LogD (pH = 7.4): -1.5247375
• Log P: 1.4443026
• Molar Refractivity: 41.3518 cm^3
• Polarizability: 14.974255 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.507

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%