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

• ChemBase ID: 291920
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CC(C)(C)OC(=O)Nc1cccc2c1OCCO2
• Canonical SMILES: O=C(Nc1cccc2c1OCCO2)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(15)14-9-5-4-6-10-11(9)17-8-7-16-10/h4-6H,7-8H2,1-3H3,(H,14,15)
• InChIKey: WXPCCYXDFJMECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1116136-19-6
• PubChem SID: 180677451
• PubChem CID: 57613616

CALCULATED PROPERTIES

• Acid pKa: 12.124583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3973393
• LogD (pH = 7.4): 2.3973317
• Log P: 2.3973396
• Molar Refractivity: 67.3076 cm^3
• Polarizability: 25.764277 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%