1-methyl-3-(thiophen-2-yl)piperazine

• ChemBase ID: 116951
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: C1(c2sccc2)NCCN(C1)C
• Canonical SMILES: CN1CCNC(C1)c1cccs1
• InChI: InChI=1S/C9H14N2S/c1-11-5-4-10-8(7-11)9-3-2-6-12-9/h2-3,6,8,10H,4-5,7H2,1H3
• InChIKey: LQUMPDKIHCGDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(thiophen-2-yl)piperazine
• IUPAC Traditional name: 1-methyl-3-(thiophen-2-yl)piperazine
• Synonyms: 1-methyl-3-(2-thienyl)piperazine

Database IDs

• CAS Number: 85803-52-7
• MDL Number: MFCD18836352
• PubChem SID: 162102283
• PubChem CID: 13048186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5316433
• LogD (pH = 7.4): 0.17504106
• Log P: 1.3513627
• Molar Refractivity: 51.9162 cm^3
• Polarizability: 20.506948 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.513

Product Information

• Purity: 95+%