2-(piperazin-1-yl)-2-(thiophen-3-yl)acetic acid

• ChemBase ID: 117656
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c1(C(N2CCNCC2)C(=O)O)cscc1
• Canonical SMILES: OC(=O)C(c1cscc1)N1CCNCC1
• InChI: InChI=1S/C10H14N2O2S/c13-10(14)9(8-1-6-15-7-8)12-4-2-11-3-5-12/h1,6-7,9,11H,2-5H2,(H,13,14)
• InChIKey: IGKNVIQDAQYKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-2-(thiophen-3-yl)acetic acid
• IUPAC Traditional name: piperazin-1-yl(thiophen-3-yl)acetic acid
• Synonyms: Piperazin-1-yl(thiophen-3-yl)acetic acid dihydrochloride

Database IDs

• PubChem SID: 162105799
• PubChem CID: 45496652

CALCULATED PROPERTIES

• Acid pKa: 4.6182966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6670779
• LogD (pH = 7.4): -1.6285826
• Log P: -1.6259205
• Molar Refractivity: 58.2918 cm^3
• Polarizability: 22.892723 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.601

Product Information

• Purity: 95+%
• Salt Data: 2 HCl