(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea

• ChemBase ID: 236062
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(Nc1cc2c(OCCCO2)cc1)N
• Canonical SMILES: NC(=O)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H12N2O3/c11-10(13)12-7-2-3-8-9(6-7)15-5-1-4-14-8/h2-3,6H,1,4-5H2,(H3,11,12,13)
• InChIKey: WUYPBLGXXZYPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylurea
• Synonyms: N-3,4-dihydro-2H-1,5-benzodioxepin-7-ylurea

Database IDs

• MDL Number: MFCD06342769
• PubChem SID: 164291972
• PubChem CID: 3864513

CALCULATED PROPERTIES

• Acid pKa: 13.926515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4505029
• LogD (pH = 7.4): 0.45050278
• Log P: 0.4505029
• Molar Refractivity: 55.4205 cm^3
• Polarizability: 20.69507 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%