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

• ChemBase ID: 237782
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(c(ncc(c1)N)Cl)C(=O)O
• Canonical SMILES: Nc1cnc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2H,8H2,(H,10,11)
• InChIKey: ZZLGRVWAJFJQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06658302
• PubChem SID: 164293692
• PubChem CID: 22079329

CALCULATED PROPERTIES

• Acid pKa: 4.3526807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7670454
• LogD (pH = 7.4): -2.5156386
• Log P: 0.40845218
• Molar Refractivity: 41.7238 cm^3
• Polarizability: 14.985593 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.677

Product Information

• Purity: 95%