2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117729
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: C(=O)(c1cscc1)N1CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C11H17N3OS/c12-2-3-13-4-6-14(7-5-13)11(15)10-1-8-16-9-10/h1,8-9H,2-7,12H2
• InChIKey: NARNWFDADNFOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanamine
• Synonyms: {2-[4-(3-thienylcarbonyl)piperazin-1-yl]ethyl}amine

Database IDs

• MDL Number: MFCD16653283
• PubChem SID: 162089470
• PubChem CID: 45496689

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9225063
• LogD (pH = 7.4): -1.8386352
• Log P: 0.10181596
• Molar Refractivity: 66.0355 cm^3
• Polarizability: 25.20863 Å^3
• Polar Surface Area: 49.57 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: -1.428

Product Information

• Purity: 95+%