tert-butyl 4-(4-bromo-2-hydroxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 38338
• Molecular Formular: C15H21BrN2O3
• Molecular Mass: 357.24284
• Monoisotopic Mass: 356.07355454
• SMILES: c1(c(ccc(c1)Br)N1CCN(CC1)C(=O)OC(C)(C)C)O
• Canonical SMILES: Brc1ccc(c(c1)O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21BrN2O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)12-5-4-11(16)10-13(12)19/h4-5,10,19H,6-9H2,1-3H3
• InChIKey: PSWAVBKIYAJMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-bromo-2-hydroxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-bromo-2-hydroxyphenyl)piperazine-1-carboxylate
• Synonyms: 2-(4-Boc-piperazino-1-yl)-5-bromophenol

Database IDs

• MDL Number: MFCD11849910
• PubChem SID: 161001645
• PubChem CID: 46737224

CALCULATED PROPERTIES

• Acid pKa: 9.501668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2935948
• LogD (pH = 7.4): 3.2903347
• Log P: 3.2937417
• Molar Refractivity: 85.8408 cm^3
• Polarizability: 32.666485 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false