1-(thiophen-2-ylmethyl)piperazine

• ChemBase ID: 24612
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: s1c(ccc1)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C9H14N2S/c1-2-9(12-7-1)8-11-5-3-10-4-6-11/h1-2,7,10H,3-6,8H2
• InChIKey: XTAPGYLDPZMKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)piperazine
• Synonyms: 1-(2-thienylmethyl)piperazine; 1-(Thien-2-ylmethyl)piperazine

Database IDs

• CAS Number: 39244-79-6
• MDL Number: MFCD01812520
• PubChem SID: 160987919
• PubChem CID: 566208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9442506
• LogD (pH = 7.4): -0.59722507
• Log P: 1.2915956
• Molar Refractivity: 52.246 cm^3
• Polarizability: 20.507065 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 1.521

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%