tert-butyl N-(4-amino-3-methylphenyl)carbamate

• ChemBase ID: 237994
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(Nc1cc(c(cc1)N)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)C)N
• InChI: InChI=1S/C12H18N2O2/c1-8-7-9(5-6-10(8)13)14-11(15)16-12(2,3)4/h5-7H,13H2,1-4H3,(H,14,15)
• InChIKey: RGXHWTGFGABIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-amino-3-methylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-amino-3-methylphenyl)carbamate
• Synonyms: tert-butyl N-(4-amino-3-methylphenyl)carbamate; (4-AMINO-3-METHYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 325953-41-1
• MDL Number: MFCD05663969
• PubChem SID: 164293904
• PubChem CID: 13007375

CALCULATED PROPERTIES

• Acid pKa: 13.648392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.562941
• LogD (pH = 7.4): 2.5686293
• Log P: 2.5687025
• Molar Refractivity: 66.0918 cm^3
• Polarizability: 24.326586 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.07

Product Information

• Purity: 95%; 98%