4-amino-2-chloropyridine-3-carboxylic acid

• ChemBase ID: 814878
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: OC(=O)c1c(ccnc1Cl)N
• Canonical SMILES: OC(=O)c1c(N)ccnc1Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-5-4(6(10)11)3(8)1-2-9-5/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: KSWQBRYDZAEYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 4-amino-2-chloropyridine-3-carboxylic acid
• Synonyms: 4-amino-2-chloronicotinic acid

Database IDs

• CAS Number: 1018678-38-0

CALCULATED PROPERTIES

• Acid pKa: 2.8825457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19871673
• LogD (pH = 7.4): -1.8097662
• Log P: 0.20748426
• Molar Refractivity: 41.7238 cm^3
• Polarizability: 14.993165 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%