3-chloro-6-methoxypyridine-2-carboxamide

• ChemBase ID: 88345
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: n1c(c(ccc1OC)Cl)C(=O)N
• Canonical SMILES: COc1ccc(c(n1)C(=O)N)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-12-5-3-2-4(8)6(10-5)7(9)11/h2-3H,1H3,(H2,9,11)
• InChIKey: BRLSOLNPLPYREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methoxypyridine-2-carboxamide
• IUPAC Traditional name: 3-chloro-6-methoxypyridine-2-carboxamide
• Synonyms: 2-Carbamoyl-3-chloro-6-methoxypyridine; 3-Chloro-6-methoxypyridine-2-carboxamide

Database IDs

• PubChem SID: 162104638
• PubChem CID: 51341992

CALCULATED PROPERTIES

• Acid pKa: 12.64745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.032895
• LogD (pH = 7.4): 1.0328971
• Log P: 1.032895
• Molar Refractivity: 44.189 cm^3
• Polarizability: 16.804243 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon