1-[(3-bromothiophen-2-yl)methyl]piperazine

• ChemBase ID: 265468
• Molecular Formular: C9H13BrN2S
• Molecular Mass: 261.18192
• Monoisotopic Mass: 259.99828143
• SMILES: c1(c(ccs1)Br)CN1CCNCC1
• Canonical SMILES: Brc1ccsc1CN1CCNCC1
• InChI: InChI=1S/C9H13BrN2S/c10-8-1-6-13-9(8)7-12-4-2-11-3-5-12/h1,6,11H,2-5,7H2
• InChIKey: GCNNNMWMDIYQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromothiophen-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-bromothiophen-2-yl)methyl]piperazine
• Synonyms: 1-[(3-bromothiophen-2-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD14705761
• PubChem SID: 164321378
• PubChem CID: 47002412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0595424
• LogD (pH = 7.4): 0.2542834
• Log P: 2.0603483
• Molar Refractivity: 59.8688 cm^3
• Polarizability: 23.31432 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%