2-(thiophen-3-yl)piperazine

• ChemBase ID: 296240
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: c1cscc1C1CNCCN1
• Canonical SMILES: C1CNC(CN1)c1cscc1
• InChI: InChI=1S/C8H12N2S/c1-4-11-6-7(1)8-5-9-2-3-10-8/h1,4,6,8-10H,2-3,5H2
• InChIKey: CNCNNYFNOXHYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)piperazine
• IUPAC Traditional name: 2-(thiophen-3-yl)piperazine
• Synonyms: 2-(3-Thienyl)piperazine; 2-(3-噻吩)哌嗪

Database IDs

• CAS Number: 111760-38-4
• MDL Number: MFCD06660450
• PubChem SID: 180681771
• PubChem CID: 16740794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1631863
• LogD (pH = 7.4): -0.57820916
• Log P: 0.83587533
• Molar Refractivity: 46.8374 cm^3
• Polarizability: 18.661514 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-100°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%