1-benzyl-3-(2-chloropropanoyl)urea

• ChemBase ID: 251760
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: N(C(=O)C(Cl)C)C(=O)NCc1ccccc1
• Canonical SMILES: CC(C(=O)NC(=O)NCc1ccccc1)Cl
• InChI: InChI=1S/C11H13ClN2O2/c1-8(12)10(15)14-11(16)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,13,14,15,16)
• InChIKey: JDNLQIGJSNXTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-chloropropanoyl)urea
• IUPAC Traditional name: 1-benzyl-3-(2-chloropropanoyl)urea
• Synonyms: N-[(benzylamino)carbonyl]-2-chloropropanamide

Database IDs

• MDL Number: MFCD08262828
• PubChem SID: 164307670
• PubChem CID: 16227008

CALCULATED PROPERTIES

• Acid pKa: 10.453834
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.679027
• LogD (pH = 7.4): 1.6786525
• Log P: 1.6790317
• Molar Refractivity: 61.4649 cm^3
• Polarizability: 23.816164 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.692

Product Information

• Purity: 95%