5-amino-6-chloropyridine-2-carboxylic acid

• ChemBase ID: 246478
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: n1c(c(ccc1C(=O)O)N)Cl
• Canonical SMILES: OC(=O)c1ccc(c(n1)Cl)N
• InChI: InChI=1S/C6H5ClN2O2/c7-5-3(8)1-2-4(9-5)6(10)11/h1-2H,8H2,(H,10,11)
• InChIKey: RKEZFQHVYFATDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-amino-6-chloropyridine-2-carboxylic acid
• Synonyms: 5-amino-6-chloropyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18259041
• PubChem SID: 164302388
• PubChem CID: 71695339

CALCULATED PROPERTIES

• Acid pKa: 3.8727324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8394525
• LogD (pH = 7.4): -2.4340587
• Log P: 0.7943025
• Molar Refractivity: 41.3518 cm^3
• Polarizability: 14.986964 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%