6-chloro-4-methoxypyridine-3-carboxamide

• ChemBase ID: 58888
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(c(cc(nc1)Cl)OC)C(=O)N
• Canonical SMILES: COc1cc(Cl)ncc1C(=O)N
• InChI: InChI=1S/C7H7ClN2O2/c1-12-5-2-6(8)10-3-4(5)7(9)11/h2-3H,1H3,(H2,9,11)
• InChIKey: NUSQHCKRZHXZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methoxypyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-4-methoxypyridine-3-carboxamide
• Synonyms: 6-Chloro-4-methoxypyridine-3-carboxamide

Database IDs

• MDL Number: MFCD19381763
• PubChem SID: 162063651
• PubChem CID: 56773831

CALCULATED PROPERTIES

• Acid pKa: 12.506087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27273172
• LogD (pH = 7.4): 0.2727669
• Log P: 0.27276427
• Molar Refractivity: 45.3088 cm^3
• Polarizability: 16.83586 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%