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

• ChemBase ID: 73864
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: N(c1cc2c(cc1)OCO2)C(=O)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H11ClN2O3/c11-3-4-12-10(14)13-7-1-2-8-9(5-7)16-6-15-8/h1-2,5H,3-4,6H2,(H2,12,13,14)
• InChIKey: BTFJOSDYSXVDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-chloroethyl)urea
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-chloroethyl)urea
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-3-(2-chloroethyl)urea; N-(1,3-Benzodioxol-5-yl)-N'-(2-chloroethyl)urea

Database IDs

• MDL Number: MFCD09836177
• PubChem SID: 162038783
• PubChem CID: 26369205

CALCULATED PROPERTIES

• Acid pKa: 13.646003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.38881
• LogD (pH = 7.4): 1.3888098
• Log P: 1.38881
• Molar Refractivity: 59.6046 cm^3
• Polarizability: 22.58292 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant