tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

• ChemBase ID: 291814
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CC(C)(C)OC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(15)14-9-4-5-10-11(8-9)17-7-6-16-10/h4-5,8H,6-7H2,1-3H3,(H,14,15)
• InChIKey: ZVSUCCPFCVDFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
• Synonyms: tert-Butyl (2,3-dihydrobenzo[b][1,4]dioxin-6-yl)carbamate

Database IDs

• CAS Number: 652153-62-3
• MDL Number: MFCD21170350
• PubChem SID: 180677345
• PubChem CID: 11357175

CALCULATED PROPERTIES

• Acid pKa: 13.0841055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3973396
• LogD (pH = 7.4): 2.3973386
• Log P: 2.3973396
• Molar Refractivity: 67.3076 cm^3
• Polarizability: 25.762024 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%