tert-butyl N-[(5-amino-2,3-dimethoxyphenyl)methyl]carbamate

• ChemBase ID: 799683
• Molecular Formular: C14H22N2O4
• Molecular Mass: 282.33548
• Monoisotopic Mass: 282.15795719
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(c(cc(c1)N)OC)OC
• Canonical SMILES: COc1c(CNC(=O)OC(C)(C)C)cc(cc1OC)N
• InChI: InChI=1S/C14H22N2O4/c1-14(2,3)20-13(17)16-8-9-6-10(15)7-11(18-4)12(9)19-5/h6-7H,8,15H2,1-5H3,(H,16,17)
• InChIKey: LSOSZNJRYCVRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-amino-2,3-dimethoxyphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-amino-2,3-dimethoxyphenyl)methyl]carbamate
• Synonyms: tert-butyl 5-amino-2,3-dimethoxybenzylcarbamate

Database IDs

• CAS Number: 1187660-29-2

CALCULATED PROPERTIES

• Acid pKa: 14.279629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4025959
• LogD (pH = 7.4): 1.4462568
• Log P: 1.4468431
• Molar Refractivity: 77.0312 cm^3
• Polarizability: 29.479776 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%