tert-butyl N-(4-bromo-2-methoxyphenyl)carbamate

• ChemBase ID: 800921
• Molecular Formular: C12H16BrNO3
• Molecular Mass: 302.16434
• Monoisotopic Mass: 301.03135538
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)Br)OC
• Canonical SMILES: COc1cc(Br)ccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16BrNO3/c1-12(2,3)17-11(15)14-9-6-5-8(13)7-10(9)16-4/h5-7H,1-4H3,(H,14,15)
• InChIKey: LFWHJZGNFWTUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromo-2-methoxyphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromo-2-methoxyphenyl)carbamate
• Synonyms: (4-Bromo-2-methoxy-phenyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 262433-01-2

CALCULATED PROPERTIES

• Acid pKa: 12.242237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4952881
• LogD (pH = 7.4): 3.4952824
• Log P: 3.4952884
• Molar Refractivity: 70.4362 cm^3
• Polarizability: 26.800499 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%