2-chloro-6-methoxypyridine-3-carboxamide

• ChemBase ID: 53719
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(c(nc(cc1)OC)Cl)C(=O)N
• Canonical SMILES: COc1ccc(c(n1)Cl)C(=O)N
• InChI: InChI=1S/C7H7ClN2O2/c1-12-5-3-2-4(7(9)11)6(8)10-5/h2-3H,1H3,(H2,9,11)
• InChIKey: CFLDSFCRSIKWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18157686
• PubChem SID: 162058482
• PubChem CID: 53396492

CALCULATED PROPERTIES

• Acid pKa: 12.411566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86722183
• LogD (pH = 7.4): 0.8672256
• Log P: 0.8672218
• Molar Refractivity: 45.6223 cm^3
• Polarizability: 16.852182 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%