1-(2-chloropropanoyl)-3-(prop-2-en-1-yl)urea

• ChemBase ID: 254310
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: N(C(=O)C(Cl)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)NC(=O)C(Cl)C
• InChI: InChI=1S/C7H11ClN2O2/c1-3-4-9-7(12)10-6(11)5(2)8/h3,5H,1,4H2,2H3,(H2,9,10,11,12)
• InChIKey: KBJNQKGDDKBGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropropanoyl)-3-(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-(2-chloropropanoyl)-3-(prop-2-en-1-yl)urea
• Synonyms: 1-(2-chloropropanoyl)-3-prop-2-en-1-ylurea

Database IDs

• MDL Number: MFCD11185278
• PubChem SID: 164310220
• PubChem CID: 43114800

CALCULATED PROPERTIES

• Acid pKa: 10.454775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6858036
• LogD (pH = 7.4): 0.6854301
• Log P: 0.68580836
• Molar Refractivity: 46.015 cm^3
• Polarizability: 17.728607 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.288

Product Information

• Purity: 95%