N-[4-(chloromethyl)-2-oxo-2H-chromen-7-yl]acetamide

• ChemBase ID: 114871
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c12oc(=O)cc(c1ccc(c2)NC(=O)C)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1ccc(c2)NC(=O)C
• InChI: InChI=1S/C12H10ClNO3/c1-7(15)14-9-2-3-10-8(6-13)4-12(16)17-11(10)5-9/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: MKZQSJKIOFTYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(chloromethyl)-2-oxo-2H-chromen-7-yl]acetamide
• IUPAC Traditional name: N-[4-(chloromethyl)-2-oxochromen-7-yl]acetamide
• Synonyms: N-[4-(chloromethyl)-2-oxo-2H-chromen-7-yl]acetamide; N-(4-Chloromethyl-2-oxo-2H-chromen-7-yl)-acetamide

Database IDs

• CAS Number: 447398-67-6
• MDL Number: MFCD04610166
• PubChem SID: 162099736
• PubChem CID: 2451159

CALCULATED PROPERTIES

• Acid pKa: 13.925146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3942853
• LogD (pH = 7.4): 1.3942852
• Log P: 1.3942853
• Molar Refractivity: 65.5193 cm^3
• Polarizability: 24.295153 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 195°C
• Partition Coefficient: 1.975
• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%; 95+%