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

• ChemBase ID: 253138
• Molecular Formular: C8H15ClN2O2
• Molecular Mass: 206.6699
• Monoisotopic Mass: 206.08220541
• SMILES: N(C(=O)C(Cl)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)NC(=O)C(Cl)C)C
• InChI: InChI=1S/C8H15ClN2O2/c1-5(2)4-10-8(13)11-7(12)6(3)9/h5-6H,4H2,1-3H3,(H2,10,11,12,13)
• InChIKey: WVGYYTZZNCSBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropropanoyl)-3-(2-methylpropyl)urea
• IUPAC Traditional name: 1-(2-chloropropanoyl)-3-(2-methylpropyl)urea
• Synonyms: 2-chloro-N-[(isobutylamino)carbonyl]propanamide

Database IDs

• MDL Number: MFCD08691376
• PubChem SID: 164309048
• PubChem CID: 16227640

CALCULATED PROPERTIES

• Acid pKa: 10.461998
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1988571
• LogD (pH = 7.4): 1.1984897
• Log P: 1.1988617
• Molar Refractivity: 50.5965 cm^3
• Polarizability: 19.800259 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%