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

• ChemBase ID: 231779
• Molecular Formular: C13H12ClNO4
• Molecular Mass: 281.69168
• Monoisotopic Mass: 281.04548555
• SMILES: c12oc(=O)cc(c1ccc(c2)NC(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)oc(=O)cc2CCl
• InChI: InChI=1S/C13H12ClNO4/c1-2-18-13(17)15-9-3-4-10-8(7-14)5-12(16)19-11(10)6-9/h3-6H,2,7H2,1H3,(H,15,17)
• InChIKey: IVDPVMAMQUEQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[4-(chloromethyl)-2-oxo-2H-chromen-7-yl]carbamate
• IUPAC Traditional name: ethyl N-[4-(chloromethyl)-2-oxochromen-7-yl]carbamate
• Synonyms: (4-Chloromethyl-2-oxo-2H-chromen-7-yl)-carbamic acid ethyl ester

Database IDs

• MDL Number: MFCD03988535
• PubChem SID: 164287689
• PubChem CID: 2434815

CALCULATED PROPERTIES

• Acid pKa: 12.860466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3703845
• LogD (pH = 7.4): 2.370383
• Log P: 2.3703845
• Molar Refractivity: 71.8915 cm^3
• Polarizability: 26.858978 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 2.594

Product Information

• Purity: 95%