2-(5-bromothiophen-2-yl)piperazine

• ChemBase ID: 66287
• Molecular Formular: C8H11BrN2S
• Molecular Mass: 247.15534
• Monoisotopic Mass: 245.98263136
• SMILES: N1C(CNCC1)c1ccc(s1)Br
• Canonical SMILES: Brc1ccc(s1)C1CNCCN1
• InChI: InChI=1S/C8H11BrN2S/c9-8-2-1-7(12-8)6-5-10-3-4-11-6/h1-2,6,10-11H,3-5H2
• InChIKey: WDZOKSYMGVOWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)piperazine
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)piperazine
• Synonyms: 2-(5-Bromothiophen-2-yl)piperazine

Database IDs

• CAS Number: 111760-29-3
• MDL Number: MFCD05864680
• PubChem SID: 162032025
• PubChem CID: 19763606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9679119
• LogD (pH = 7.4): 0.69178987
• Log P: 1.9030633
• Molar Refractivity: 53.4042 cm^3
• Polarizability: 21.529657 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%