5-chloro-2-acetamidopyridine-4-carboxylic acid

• ChemBase ID: 291023
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: O=C(O)c1c(Cl)cnc(NC(=O)C)c1
• Canonical SMILES: CC(=O)Nc1ncc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C8H7ClN2O3/c1-4(12)11-7-2-5(8(13)14)6(9)3-10-7/h2-3H,1H3,(H,13,14)(H,10,11,12)
• InChIKey: ORAHTDAWLWQGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-acetamidopyridine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-acetamidopyridine-4-carboxylic acid
• Synonyms: 2-Acetamido-5-chloroisonicotinic acid

Database IDs

• CAS Number: 944390-08-3
• PubChem SID: 180676554
• PubChem CID: 53217462

CALCULATED PROPERTIES

• Acid pKa: 3.4645684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1767777
• LogD (pH = 7.4): -2.536432
• Log P: 0.8493689
• Molar Refractivity: 51.1386 cm^3
• Polarizability: 18.728031 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%