2-(piperazin-1-yl)-1-(thiophen-2-yl)ethan-1-ol

• ChemBase ID: 117596
• Molecular Formular: C10H16N2OS
• Molecular Mass: 212.31184
• Monoisotopic Mass: 212.09833414
• SMILES: c1(C(CN2CCNCC2)O)sccc1
• Canonical SMILES: OC(c1cccs1)CN1CCNCC1
• InChI: InChI=1S/C10H16N2OS/c13-9(10-2-1-7-14-10)8-12-5-3-11-4-6-12/h1-2,7,9,11,13H,3-6,8H2
• InChIKey: RWAQKOWZBLVGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1-(thiophen-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(piperazin-1-yl)-1-(thiophen-2-yl)ethanol
• Synonyms: 2-piperazin-1-yl-1-(2-thienyl)ethanol

Database IDs

• MDL Number: MFCD05228237
• PubChem SID: 162102662
• PubChem CID: 4681969

CALCULATED PROPERTIES

• Acid pKa: 13.689362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.504031
• LogD (pH = 7.4): -1.1755712
• Log P: 0.66126066
• Molar Refractivity: 58.2085 cm^3
• Polarizability: 22.970945 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.181

Product Information

• Purity: 95+%