1-[(4-bromothiophen-2-yl)methyl]piperazine

• ChemBase ID: 310493
• Molecular Formular: C9H13BrN2S
• Molecular Mass: 261.18192
• Monoisotopic Mass: 259.99828143
• SMILES: c1(cc(cs1)Br)CN1CCNCC1
• Canonical SMILES: Brc1csc(c1)CN1CCNCC1
• InChI: InChI=1S/C9H13BrN2S/c10-8-5-9(13-7-8)6-12-3-1-11-2-4-12/h5,7,11H,1-4,6H2
• InChIKey: KCJXRDRIUQICIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromothiophen-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-bromothiophen-2-yl)methyl]piperazine
• Synonyms: 1-[(4-bromo-2-thienyl)methyl]piperazine

Database IDs

• CAS Number: 1177272-46-6
• MDL Number: MFCD09055397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0583632
• LogD (pH = 7.4): 0.255028
• Log P: 2.0603483
• Molar Refractivity: 59.8688 cm^3
• Polarizability: 23.313488 Å^3
• Polar Surface Area: 15.27 Å^2