3-(2-chloroacetyl)-1-(furan-2-ylmethyl)urea

• ChemBase ID: 231672
• Molecular Formular: C8H9ClN2O3
• Molecular Mass: 216.62166
• Monoisotopic Mass: 216.03016984
• SMILES: N(C(=O)NCc1occc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NCc1ccco1
• InChI: InChI=1S/C8H9ClN2O3/c9-4-7(12)11-8(13)10-5-6-2-1-3-14-6/h1-3H,4-5H2,(H2,10,11,12,13)
• InChIKey: IJQKDRYBONCCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03978338
• PubChem SID: 164287582
• PubChem CID: 2431650

CALCULATED PROPERTIES

• Acid pKa: 10.479393
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.17050958
• LogD (pH = 7.4): 0.17015663
• Log P: 0.17051408
• Molar Refractivity: 49.3619 cm^3
• Polarizability: 18.992767 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%