tert-butyl N-(2-amino-4-methoxyphenyl)carbamate

• ChemBase ID: 259461
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: C(=O)(Nc1c(cc(cc1)OC)N)OC(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-10-6-5-8(16-4)7-9(10)13/h5-7H,13H2,1-4H3,(H,14,15)
• InChIKey: RUTRVXDBOSVFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-amino-4-methoxyphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-amino-4-methoxyphenyl)carbamate
• Synonyms: tert-butyl N-(2-amino-4-methoxyphenyl)carbamate

Database IDs

• CAS Number: 213118-56-0
• MDL Number: MFCD09701250
• PubChem SID: 164315371
• PubChem CID: 10752410

CALCULATED PROPERTIES

• Acid pKa: 13.231678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8970011
• LogD (pH = 7.4): 1.8976015
• Log P: 1.8976097
• Molar Refractivity: 67.5138 cm^3
• Polarizability: 25.096405 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%