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

• ChemBase ID: 231726
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: N(C(=O)NCC=C)C(=O)CCl
• Canonical SMILES: C=CCNC(=O)NC(=O)CCl
• InChI: InChI=1S/C6H9ClN2O2/c1-2-3-8-6(11)9-5(10)4-7/h2H,1,3-4H2,(H2,8,9,10,11)
• InChIKey: NSLCBCXTRMVMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-3-(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-(2-chloroacetyl)-3-(prop-2-en-1-yl)urea
• Synonyms: 1-Allyl-3-(2-chloro-acetyl)-urea

Database IDs

• CAS Number: 5544-34-3
• MDL Number: MFCD03983039
• PubChem SID: 164287636
• PubChem CID: 2367276

CALCULATED PROPERTIES

• Acid pKa: 10.485404
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1170397
• LogD (pH = 7.4): 0.1166916
• Log P: 0.11704414
• Molar Refractivity: 41.5211 cm^3
• Polarizability: 15.911406 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%