methyl N-{4-[(2-chloroacetamido)methyl]phenyl}carbamate

• ChemBase ID: 260749
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: C(=O)(Nc1ccc(CNC(=O)CCl)cc1)OC
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)NC(=O)OC
• InChI: InChI=1S/C11H13ClN2O3/c1-17-11(16)14-9-4-2-8(3-5-9)7-13-10(15)6-12/h2-5H,6-7H2,1H3,(H,13,15)(H,14,16)
• InChIKey: ZRHWYICKNOAONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{4-[(2-chloroacetamido)methyl]phenyl}carbamate
• IUPAC Traditional name: methyl N-{4-[(2-chloroacetamido)methyl]phenyl}carbamate
• Synonyms: methyl N-{4-[(2-chloroacetamido)methyl]phenyl}carbamate

Database IDs

• MDL Number: MFCD22421923
• PubChem SID: 164316659
• PubChem CID: 71758722

CALCULATED PROPERTIES

• Acid pKa: 12.585998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3122061
• LogD (pH = 7.4): 1.3122036
• Log P: 1.3122061
• Molar Refractivity: 65.215 cm^3
• Polarizability: 24.53762 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%