2-chloro-N-(6-methoxypyridin-3-yl)acetamide

• ChemBase ID: 251151
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: n1c(ccc(NC(=O)CCl)c1)OC
• Canonical SMILES: ClCC(=O)Nc1ccc(nc1)OC
• InChI: InChI=1S/C8H9ClN2O2/c1-13-8-3-2-6(5-10-8)11-7(12)4-9/h2-3,5H,4H2,1H3,(H,11,12)
• InChIKey: LEISKMLCFDOLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-methoxypyridin-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-methoxypyridin-3-yl)acetamide
• Synonyms: 2-chloro-N-(6-methoxypyridin-3-yl)acetamide

Database IDs

• CAS Number: 36145-27-4
• MDL Number: MFCD06364484
• PubChem SID: 164307061
• PubChem CID: 2561820

CALCULATED PROPERTIES

• Acid pKa: 12.543126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9672634
• LogD (pH = 7.4): 0.96740896
• Log P: 0.96741384
• Molar Refractivity: 50.294 cm^3
• Polarizability: 18.740557 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%