1-[(5-bromothiophen-2-yl)methyl]piperazine

• ChemBase ID: 242496
• Molecular Formular: C9H13BrN2S
• Molecular Mass: 261.18192
• Monoisotopic Mass: 259.99828143
• SMILES: s1c(ccc1CN1CCNCC1)Br
• Canonical SMILES: Brc1ccc(s1)CN1CCNCC1
• InChI: InChI=1S/C9H13BrN2S/c10-9-2-1-8(13-9)7-12-5-3-11-4-6-12/h1-2,11H,3-7H2
• InChIKey: STQKVDLGECMYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-bromothiophen-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-bromothiophen-2-yl)methyl]piperazine
• Synonyms: 1-[(5-bromothien-2-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD05189252
• PubChem SID: 164298406
• PubChem CID: 2455007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8915671
• LogD (pH = 7.4): 0.4215284
• Log P: 2.226344
• Molar Refractivity: 59.0287 cm^3
• Polarizability: 23.346203 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%