tert-butyl N-[1-(2-bromophenyl)-3-hydroxypropyl]carbamate

• ChemBase ID: 811793
• Molecular Formular: C14H20BrNO3
• Molecular Mass: 330.2175
• Monoisotopic Mass: 329.06265551
• SMILES: N(C(=O)OC(C)(C)C)C(CCO)c1c(cccc1)Br
• Canonical SMILES: OCCC(c1ccccc1Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20BrNO3/c1-14(2,3)19-13(18)16-12(8-9-17)10-6-4-5-7-11(10)15/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)
• InChIKey: WTDPQGBRMIUWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-bromophenyl)-3-hydroxypropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-bromophenyl)-3-hydroxypropyl]carbamate
• Synonyms: TERT-BUTYL 1-(2-BROMOPHENYL)-3-HYDROXYPROPYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.394695
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.789489
• LogD (pH = 7.4): 2.7894886
• Log P: 2.789489
• Molar Refractivity: 77.8551 cm^3
• Polarizability: 30.392925 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%