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

• ChemBase ID: 252605
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: N(C(=O)NCc1ccccc1)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C11H13ClN2O2/c12-7-6-10(15)14-11(16)13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,14,15,16)
• InChIKey: VNFXIDDBEAPIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444428
• PubChem SID: 164308515
• PubChem CID: 16227323

CALCULATED PROPERTIES

• Acid pKa: 11.12927
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3472792
• LogD (pH = 7.4): 1.3472002
• Log P: 1.3472801
• Molar Refractivity: 61.6704 cm^3
• Polarizability: 23.812666 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%