tert-butyl N-(3-amino-2-methylphenyl)carbamate

• ChemBase ID: 812413
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: N(C(=O)OC(C)(C)C)c1c(c(ccc1)N)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-8-9(13)6-5-7-10(8)14-11(15)16-12(2,3)4/h5-7H,13H2,1-4H3,(H,14,15)
• InChIKey: JNBGTBRWZRCMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-amino-2-methylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-amino-2-methylphenyl)carbamate
• Synonyms: (3-AMINO-2-METHYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 179898-27-2

CALCULATED PROPERTIES

• Acid pKa: 13.065273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5596054
• LogD (pH = 7.4): 2.5685859
• Log P: 2.5687025
• Molar Refractivity: 66.0918 cm^3
• Polarizability: 24.32822 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%