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

• ChemBase ID: 117725
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: C(=O)(N1CCN(CC1)CCN)c1sccc1
• Canonical SMILES: NCCN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C11H17N3OS/c12-3-4-13-5-7-14(8-6-13)11(15)10-2-1-9-16-10/h1-2,9H,3-8,12H2
• InChIKey: PVXJIFDYBAHEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10015957
• PubChem SID: 162102522
• PubChem CID: 28705746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7622697
• LogD (pH = 7.4): -1.7053515
• Log P: 0.23425539
• Molar Refractivity: 65.8196 cm^3
• Polarizability: 25.21408 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.809

Product Information

• Purity: 95+%