1-(2-chloroacetyl)-3-ethylurea

• ChemBase ID: 231730
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: N(C(=O)NCC)C(=O)CCl
• Canonical SMILES: CCNC(=O)NC(=O)CCl
• InChI: InChI=1S/C5H9ClN2O2/c1-2-7-5(10)8-4(9)3-6/h2-3H2,1H3,(H2,7,8,9,10)
• InChIKey: BPSCQIPXTHOTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-3-ethylurea
• IUPAC Traditional name: 1-(2-chloroacetyl)-3-ethylurea
• Synonyms: 1-(2-Chloro-acetyl)-3-ethyl-urea

Database IDs

• CAS Number: 4791-24-6
• MDL Number: MFCD00795992
• PubChem SID: 164287640
• PubChem CID: 2304790

CALCULATED PROPERTIES

• Acid pKa: 10.493408
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2574021
• LogD (pH = 7.4): -0.25774384
• Log P: -0.2573977
• Molar Refractivity: 37.107 cm^3
• Polarizability: 14.35533 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.514

Product Information

• Purity: 95%