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

• ChemBase ID: 231643
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)N
• Canonical SMILES: NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H10N2O3/c10-9(12)11-6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5H,3-4H2,(H3,10,11,12)
• InChIKey: KMJYTNSDHAFJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03976174
• PubChem SID: 164287553
• PubChem CID: 3837306

CALCULATED PROPERTIES

• Acid pKa: 13.918703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39054316
• LogD (pH = 7.4): 0.39054304
• Log P: 0.39054316
• Molar Refractivity: 50.5551 cm^3
• Polarizability: 18.866695 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.898

Product Information

• Purity: 95%