5-amino-6-chloropyridine-3-carboxylic acid

• ChemBase ID: 245297
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(C(=O)O)cc(c(nc1)Cl)N
• Canonical SMILES: OC(=O)c1cnc(c(c1)N)Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2H,8H2,(H,10,11)
• InChIKey: SXZWNLGHSKAIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-amino-6-chloropyridine-3-carboxylic acid
• Synonyms: 5-amino-6-chloropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18259039
• PubChem SID: 164301207
• PubChem CID: 20496236

CALCULATED PROPERTIES

• Acid pKa: 4.4779367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6517293
• LogD (pH = 7.4): -2.418311
• Log P: 0.40845218
• Molar Refractivity: 41.7238 cm^3
• Polarizability: 14.984811 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.277

Product Information

• Purity: 95%