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

• ChemBase ID: 253970
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: C(=O)(C1CC1)Nc1ccc(CNC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)NC(=O)C1CC1
• InChI: InChI=1S/C13H15ClN2O2/c14-7-12(17)15-8-9-1-5-11(6-2-9)16-13(18)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,17)(H,16,18)
• InChIKey: IXDYXPBHSRPCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11547007
• PubChem SID: 164309880
• PubChem CID: 43244644

CALCULATED PROPERTIES

• Acid pKa: 12.912007
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4727112
• LogD (pH = 7.4): 1.47271
• Log P: 1.4727112
• Molar Refractivity: 70.9906 cm^3
• Polarizability: 26.7494 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.936

Product Information

• Purity: 95%