1-(2-chloropropanoyl)-3-(propan-2-yl)urea

• ChemBase ID: 251763
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: N(C(=O)NC(C)C)C(=O)C(Cl)C
• Canonical SMILES: CC(NC(=O)NC(=O)C(Cl)C)C
• InChI: InChI=1S/C7H13ClN2O2/c1-4(2)9-7(12)10-6(11)5(3)8/h4-5H,1-3H3,(H2,9,10,11,12)
• InChIKey: ZLZPBBSTGJDCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropropanoyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-(2-chloropropanoyl)-3-isopropylurea
• Synonyms: 2-chloro-N-[(isopropylamino)carbonyl]propanamide

Database IDs

• MDL Number: MFCD08261055
• PubChem SID: 164307673
• PubChem CID: 16227010

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.456942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7279368
• LogD (pH = 7.4): 0.7275651
• Log P: 0.7279415
• Molar Refractivity: 46.0197 cm^3
• Polarizability: 17.9805 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%