benzyl N-(2,3-dihydro-1,4-benzodioxin-5-yl)carbamate

• ChemBase ID: 292972
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: O=C(Nc1cccc2c1OCCO2)OCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc2c1OCCO2)OCc1ccccc1
• InChI: InChI=1S/C16H15NO4/c18-16(21-11-12-5-2-1-3-6-12)17-13-7-4-8-14-15(13)20-10-9-19-14/h1-8H,9-11H2,(H,17,18)
• InChIKey: JNYBAKBVLUHZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
• IUPAC Traditional name: benzyl N-(2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
• Synonyms: Benzyl (2,3-dihydrobenzo[b][1,4]dioxin-5-yl)carbamate

Database IDs

• CAS Number: 1087735-08-7
• PubChem SID: 180678503
• PubChem CID: 70700939

CALCULATED PROPERTIES

• Acid pKa: 12.1283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.067853
• LogD (pH = 7.4): 3.0678453
• Log P: 3.067853
• Molar Refractivity: 78.1146 cm^3
• Polarizability: 29.806871 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%