2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 284230
• Molecular Formular: C11H18N2OS
• Molecular Mass: 226.33842
• Monoisotopic Mass: 226.11398421
• SMILES: c1(cscc1)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C11H18N2OS/c14-7-6-12-2-4-13(5-3-12)9-11-1-8-15-10-11/h1,8,10,14H,2-7,9H2
• InChIKey: XEABHZYKVFEMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD00814072
• PubChem SID: 180669761
• PubChem CID: 757092

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6478411
• LogD (pH = 7.4): 0.120110534
• Log P: 0.8521021
• Molar Refractivity: 64.0489 cm^3
• Polarizability: 24.808317 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%