3-(2-chloroacetyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase ID: 231728
• Molecular Formular: C11H11ClN2O4
• Molecular Mass: 270.66904
• Monoisotopic Mass: 270.04073452
• SMILES: C(=O)(NC(=O)CCl)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: ClCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H11ClN2O4/c12-6-10(15)14-11(16)13-7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5H,3-4,6H2,(H2,13,14,15,16)
• InChIKey: IOBIWHAMQZUZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
• Synonyms: 1-(2-Chloro-acetyl)-3-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-urea

Database IDs

• MDL Number: MFCD03980932
• PubChem SID: 164287638
• PubChem CID: 3357912

CALCULATED PROPERTIES

• Acid pKa: 9.925737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9164792
• LogD (pH = 7.4): 0.9152177
• Log P: 0.91649526
• Molar Refractivity: 64.8742 cm^3
• Polarizability: 24.558569 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 130°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%