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

• ChemBase ID: 291869
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: O=C(OC(C)(C)C)Nc1ccc(Br)c(N)c1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)N)Br
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-7-4-5-8(12)9(13)6-7/h4-6H,13H2,1-3H3,(H,14,15)
• InChIKey: RFQBPWDUTRKBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885270-70-2
• MDL Number: MFCD04114548
• PubChem SID: 180677400
• PubChem CID: 53420685

CALCULATED PROPERTIES

• Acid pKa: 12.95616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8232093
• LogD (pH = 7.4): 2.824022
• Log P: 2.8240337
• Molar Refractivity: 68.6734 cm^3
• Polarizability: 25.415222 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%