2-amino-6-chloropyridine-4-carboxylic acid

• ChemBase ID: 54681
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(cc(cc(n1)Cl)C(=O)O)N
• Canonical SMILES: Nc1nc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: XELVYABXHBMJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-amino-6-chloropyridine-4-carboxylic acid
• Synonyms: 2-Amino-6-chloropyridine-4-carboxylic acid; 2-Amino-4-carboxy-6-chloropyridine; 2-Amino-6-chloroisonicotinic acid; 2-Amino-6-chloropyridine-4-carboxylic acid

Database IDs

• CAS Number: 6313-55-9
• MDL Number: MFCD11036352
• PubChem SID: 162059444
• PubChem CID: 236986

CALCULATED PROPERTIES

• Acid pKa: 4.323241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20011646
• LogD (pH = 7.4): -1.9431925
• Log P: 1.0029098
• Molar Refractivity: 42.0373 cm^3
• Polarizability: 14.979799 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 1.277

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 98%