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

• ChemBase ID: 117657
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: C(c1sccc1)(N1CCNCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1cccs1)N1CCNCC1
• InChI: InChI=1S/C10H14N2O2S/c13-10(14)9(8-2-1-7-15-8)12-5-3-11-4-6-12/h1-2,7,9,11H,3-6H2,(H,13,14)
• InChIKey: DIKRRYGFSLXPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107183
• PubChem CID: 56687091

CALCULATED PROPERTIES

• Acid pKa: 4.609467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5372266
• LogD (pH = 7.4): -1.4986905
• Log P: -1.4960687
• Molar Refractivity: 58.0759 cm^3
• Polarizability: 22.896364 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.018

Product Information

• Purity: 95+%
• Salt Data: 2 HCl