tert-butyl N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

• ChemBase ID: 235104
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(Nc1cc2c(cc1N)OCCO2)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1N)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O4/c1-13(2,3)19-12(16)15-9-7-11-10(6-8(9)14)17-4-5-18-11/h6-7H,4-5,14H2,1-3H3,(H,15,16)
• InChIKey: DCOQGLWEJXHIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
• Synonyms: tert-butyl N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

Database IDs

• MDL Number: MFCD12584256
• PubChem SID: 164291014
• PubChem CID: 43548153

CALCULATED PROPERTIES

• Acid pKa: 12.998904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5653712
• LogD (pH = 7.4): 1.568374
• Log P: 1.5684135
• Molar Refractivity: 72.008 cm^3
• Polarizability: 26.920317 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%