3-[(2-chloroacetamido)methyl]-N-cyclopropylbenzamide

• ChemBase ID: 260748
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: C(=O)(NC1CC1)c1cc(CNC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)NCc1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C13H15ClN2O2/c14-7-12(17)15-8-9-2-1-3-10(6-9)13(18)16-11-4-5-11/h1-3,6,11H,4-5,7-8H2,(H,15,17)(H,16,18)
• InChIKey: ODHMLJGWBMAUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloroacetamido)methyl]-N-cyclopropylbenzamide
• IUPAC Traditional name: 3-[(2-chloroacetamido)methyl]-N-cyclopropylbenzamide
• Synonyms: 3-[(2-chloroacetamido)methyl]-N-cyclopropylbenzamide

Database IDs

• MDL Number: MFCD18483144
• PubChem SID: 164316658
• PubChem CID: 52908127

CALCULATED PROPERTIES

• Acid pKa: 12.843514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.99508494
• LogD (pH = 7.4): 0.99508417
• Log P: 0.99508554
• Molar Refractivity: 69.9147 cm^3
• Polarizability: 26.550928 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.636

Product Information

• Purity: 95%