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

• ChemBase ID: 42927
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(c(nc(cc1)Cl)N)C(=O)O
• Canonical SMILES: Nc1nc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: INERBKPRIWEQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58584-92-2; 58584-92-2,773109-69-6
• MDL Number: MFCD11045328
• PubChem SID: 162047690
• PubChem CID: 12263992

CALCULATED PROPERTIES

• Acid pKa: 4.3226027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44657567
• LogD (pH = 7.4): -1.2956741
• Log P: 1.6529098
• Molar Refractivity: 42.0373 cm^3
• Polarizability: 14.982946 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197 (dec) °C; 195-197°C(dec); 216 - 218°C
• Hydrophobicity(logP): 1.507

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%; 95%; 95+%; 98%