1-(2H-1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)urea

• ChemBase ID: 250648
• Molecular Formular: C10H9ClN2O4
• Molecular Mass: 256.64246
• Monoisotopic Mass: 256.02508446
• SMILES: C(=O)(NC(=O)CCl)Nc1cc2c(OCO2)cc1
• Canonical SMILES: ClCC(=O)NC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H9ClN2O4/c11-4-9(14)13-10(15)12-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H2,12,13,14,15)
• InChIKey: YOYYUOUKNAYOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)urea
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-chloroacetyl)urea
• Synonyms: N-[(1,3-benzodioxol-5-ylamino)carbonyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD07355839
• PubChem SID: 164306558
• PubChem CID: 7131317

CALCULATED PROPERTIES

• Acid pKa: 9.92565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0265801
• LogD (pH = 7.4): 1.0253184
• Log P: 1.0265962
• Molar Refractivity: 59.6837 cm^3
• Polarizability: 22.741436 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%