tert-butyl N-(5-amino-2-bromophenyl)carbamate

• ChemBase ID: 812941
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: N(C(=O)OC(C)(C)C)c1c(ccc(c1)N)Br
• Canonical SMILES: O=C(Nc1cc(N)ccc1Br)OC(C)(C)C
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-9-6-7(13)4-5-8(9)12/h4-6H,13H2,1-3H3,(H,14,15)
• InChIKey: TXGJDADLVDVRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-amino-2-bromophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-amino-2-bromophenyl)carbamate
• Synonyms: (5-AMINO-2-BROMO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 885270-68-8

CALCULATED PROPERTIES

• Acid pKa: 12.420822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.82025
• LogD (pH = 7.4): 2.8239818
• Log P: 2.8240337
• Molar Refractivity: 68.6734 cm^3
• Polarizability: 25.415356 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%