1-[(5-ethylthiophen-2-yl)methyl]piperazine

• ChemBase ID: 26827
• Molecular Formular: C11H18N2S
• Molecular Mass: 210.33902
• Monoisotopic Mass: 210.11906959
• SMILES: s1c(ccc1CC)CN1CCNCC1
• Canonical SMILES: CCc1ccc(s1)CN1CCNCC1
• InChI: InChI=1S/C11H18N2S/c1-2-10-3-4-11(14-10)9-13-7-5-12-6-8-13/h3-4,12H,2,5-9H2,1H3
• InChIKey: PJDNHMNFKBAHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethylthiophen-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-ethylthiophen-2-yl)methyl]piperazine
• Synonyms: 1-[(5-ethyl-2-thienyl)methyl]piperazine; 1-[(5-Ethylthien-2-yl)methyl]piperazine; 1-[(5-ethylthiophen-2-yl)methyl]piperazine

Database IDs

• CAS Number: 523981-54-6
• MDL Number: MFCD05189251
• PubChem SID: 160990134
• PubChem CID: 3953870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8511995
• LogD (pH = 7.4): 0.49530366
• Log P: 2.382025
• Molar Refractivity: 61.8263 cm^3
• Polarizability: 24.112295 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.549

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%