tert-butyl N-(4-bromo-2,5-dimethylphenyl)carbamate

• ChemBase ID: 290254
• Molecular Formular: C13H18BrNO2
• Molecular Mass: 300.19152
• Monoisotopic Mass: 299.05209082
• SMILES: O=C(OC(C)(C)C)Nc1cc(C)c(Br)cc1C
• Canonical SMILES: O=C(Nc1cc(C)c(cc1C)Br)OC(C)(C)C
• InChI: InChI=1S/C13H18BrNO2/c1-8-7-11(9(2)6-10(8)14)15-12(16)17-13(3,4)5/h6-7H,1-5H3,(H,15,16)
• InChIKey: KUDAFKXDMDUGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromo-2,5-dimethylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromo-2,5-dimethylphenyl)carbamate
• Synonyms: tert-Butyl (4-bromo-2,5-dimethylphenyl)carbamate

Database IDs

• CAS Number: 1086392-05-3
• PubChem SID: 180675785
• PubChem CID: 54759074

CALCULATED PROPERTIES

• Acid pKa: 13.07788
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6798024
• LogD (pH = 7.4): 4.6798015
• Log P: 4.6798024
• Molar Refractivity: 74.0554 cm^3
• Polarizability: 27.736542 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%