tert-butyl 4-[(5-bromothiophen-2-yl)(2-hydroxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 89018
• Molecular Formular: C20H25BrN2O3S
• Molecular Mass: 453.3931
• Monoisotopic Mass: 452.07692567
• SMILES: s1c(ccc1C(N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1O)Br
• Canonical SMILES: Brc1ccc(s1)C(c1ccccc1O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25BrN2O3S/c1-20(2,3)26-19(25)23-12-10-22(11-13-23)18(16-8-9-17(21)27-16)14-6-4-5-7-15(14)24/h4-9,18,24H,10-13H2,1-3H3
• InChIKey: BEACPFZMAYGLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(5-bromothiophen-2-yl)(2-hydroxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(5-bromothiophen-2-yl)(2-hydroxyphenyl)methyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[(5-Bromo-2-thienyl)(2-hydroxyphenyl)methyl]piperazine-1-carboxylate; 4-((5-Bromo-2-thienyl)(2-hydroxyphenyl)methyl)-1-Boc-piperazine; 4-((5-溴-2-噻吩基)(2-羟基苯基)甲基)-1-叔丁氧基羰基哌嗪

Database IDs

• MDL Number: MFCD07776854
• PubChem SID: 24884786; 162075904
• PubChem CID: 16218170

CALCULATED PROPERTIES

• Acid pKa: 8.652541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.318363
• LogD (pH = 7.4): 4.945372
• Log P: 4.990212
• Molar Refractivity: 110.2875 cm^3
• Polarizability: 43.12099 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-142 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H25BrN2O3S

DETAILS

Sigma Aldrich - 666254

Packaging
1 g in glass bottle