tert-butyl N-(6-amino-2H-1,3-benzodioxol-5-yl)carbamate

• ChemBase ID: 235258
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: C(=O)(Nc1cc2c(cc1N)OCO2)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cc2OCOc2cc1N)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)14-8-5-10-9(4-7(8)13)16-6-17-10/h4-5H,6,13H2,1-3H3,(H,14,15)
• InChIKey: RGBJMHUSYDTWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-amino-2H-1,3-benzodioxol-5-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-amino-2H-1,3-benzodioxol-5-yl)carbamate
• Synonyms: tert-butyl N-(6-amino-2H-1,3-benzodioxol-5-yl)carbamate

Database IDs

• MDL Number: MFCD12432277
• PubChem SID: 164291168
• PubChem CID: 43548276

CALCULATED PROPERTIES

• Acid pKa: 12.9667015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6765107
• LogD (pH = 7.4): 1.6784881
• Log P: 1.6785145
• Molar Refractivity: 66.8175 cm^3
• Polarizability: 25.088083 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%