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

• ChemBase ID: 250502
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: C(=O)(Nc1cc2c(OCO2)cc1)N
• Canonical SMILES: NC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H8N2O3/c9-8(11)10-5-1-2-6-7(3-5)13-4-12-6/h1-3H,4H2,(H3,9,10,11)
• InChIKey: RWDRRVXXFFXKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-yl)urea
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-ylurea
• Synonyms: N-1,3-benzodioxol-5-ylurea

Database IDs

• MDL Number: MFCD00033504
• PubChem SID: 164306412
• PubChem CID: 851838

CALCULATED PROPERTIES

• Acid pKa: 13.83483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5006441
• LogD (pH = 7.4): 0.50064397
• Log P: 0.5006441
• Molar Refractivity: 45.3646 cm^3
• Polarizability: 17.0393 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.539

Product Information

• Purity: 95%