1-{thieno[3,2-b]furan-5-carbonyl}piperazine hydrochloride

• ChemBase ID: 277761
• Molecular Formular: C11H13ClN2O2S
• Molecular Mass: 272.75112
• Monoisotopic Mass: 272.03862635
• SMILES: c1(sc2c(c1)occ2)C(=O)N1CCNCC1.Cl
• Canonical SMILES: O=C(c1cc2c(s1)cco2)N1CCNCC1.Cl
• InChI: InChI=1S/C11H12N2O2S.ClH/c14-11(13-4-2-12-3-5-13)10-7-8-9(16-10)1-6-15-8;/h1,6-7,12H,2-5H2;1H
• InChIKey: GCQYJEWPLCGERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{thieno[3,2-b]furan-5-carbonyl}piperazine hydrochloride
• IUPAC Traditional name: 1-{thieno[3,2-b]furan-5-carbonyl}piperazine hydrochloride
• Synonyms: 1-({thieno[3,2-b]furan-5-yl}carbonyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD20233457
• PubChem SID: 164333671
• PubChem CID: 53626281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3605554
• LogD (pH = 7.4): 0.35332823
• Log P: 0.91342074
• Molar Refractivity: 61.2003 cm^3
• Polarizability: 24.403978 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%