tert-butyl N-(2-amino-6-methoxyphenyl)carbamate

• ChemBase ID: 799227
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: N(C(=O)OC(C)(C)C)c1c(cccc1OC)N
• Canonical SMILES: COc1cccc(c1NC(=O)OC(C)(C)C)N
• InChI: InChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-10-8(13)6-5-7-9(10)16-4/h5-7H,13H2,1-4H3,(H,14,15)
• InChIKey: DGOXKILXOLITHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-amino-6-methoxyphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-amino-6-methoxyphenyl)carbamate
• Synonyms: (2-Amino-6-methoxy-phenyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 954238-84-7

CALCULATED PROPERTIES

• Acid pKa: 12.261973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8965997
• LogD (pH = 7.4): 1.8975914
• Log P: 1.8976097
• Molar Refractivity: 67.5138 cm^3
• Polarizability: 25.098587 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%