tert-butyl 4-(5-bromothiophene-2-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 44511
• Molecular Formular: C14H19BrN2O3S
• Molecular Mass: 375.28126
• Monoisotopic Mass: 374.02997548
• SMILES: c1(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)sc(cc1)Br
• Canonical SMILES: O=C(c1ccc(s1)Br)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19BrN2O3S/c1-14(2,3)20-13(19)17-8-6-16(7-9-17)12(18)10-4-5-11(15)21-10/h4-5H,6-9H2,1-3H3
• InChIKey: AQGGMJYQYBZNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-bromothiophene-2-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-bromothiophene-2-carbonyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[(5-bromo-2-thienyl)carbonyl]-tetrahydro-1(2H)-pyrazinecarboxylate; tert-butyl 4-[(5-bromo-2-thienyl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD09972240
• PubChem SID: 162049274
• PubChem CID: 25918704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.866133
• LogD (pH = 7.4): 2.866133
• Log P: 2.866133
• Molar Refractivity: 84.3529 cm^3
• Polarizability: 32.605453 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108 °C; 107-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%