3-(2-chloroacetamido)-N-cyclopropylbenzamide

• ChemBase ID: 252365
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: C(=O)(NC1CC1)c1cc(NC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C12H13ClN2O2/c13-7-11(16)14-10-3-1-2-8(6-10)12(17)15-9-4-5-9/h1-3,6,9H,4-5,7H2,(H,14,16)(H,15,17)
• InChIKey: CYGNXVSSDGCYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444299
• PubChem SID: 164308275
• PubChem CID: 16227183

CALCULATED PROPERTIES

• Acid pKa: 13.13878
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2881806
• LogD (pH = 7.4): 1.2881801
• Log P: 1.288181
• Molar Refractivity: 66.8605 cm^3
• Polarizability: 24.713005 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.141

Product Information

• Purity: 95%