2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(thiophen-2-yl)propan-1-one

• ChemBase ID: 42897
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: C(=O)(c1sccc1)C(N1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCN(CC1)C(C(=O)c1cccs1)C
• InChI: InChI=1S/C13H20N2O2S/c1-11(13(17)12-3-2-10-18-12)15-6-4-14(5-7-15)8-9-16/h2-3,10-11,16H,4-9H2,1H3
• InChIKey: YPSBFOKLXSIILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(thiophen-2-yl)propan-1-one
• Synonyms: 2-[4-(2-Hydroxyethyl)piperazino]-1-(2-thienyl)-1-propanone

Database IDs

• CAS Number: 4506-87-0
• MDL Number: MFCD02931014
• PubChem SID: 162047660
• PubChem CID: 43811184

CALCULATED PROPERTIES

• Acid pKa: 15.509483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4429432
• LogD (pH = 7.4): 0.9171118
• Log P: 1.0610551
• Molar Refractivity: 73.616 cm^3
• Polarizability: 28.575014 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%