5-(piperazin-1-ylmethyl)thiophene-2-carboxylic acid

• ChemBase ID: 283502
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c1(sc(cc1)CN1CCNCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)CN1CCNCC1
• InChI: InChI=1S/C10H14N2O2S/c13-10(14)9-2-1-8(15-9)7-12-5-3-11-4-6-12/h1-2,11H,3-7H2,(H,13,14)
• InChIKey: YESZFUIPTKBKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazin-1-ylmethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(piperazin-1-ylmethyl)thiophene-2-carboxylic acid
• Synonyms: 5-(piperazin-1-ylmethyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12548032
• PubChem SID: 180669033
• PubChem CID: 45923680

CALCULATED PROPERTIES

• Acid pKa: 2.3947775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4447616
• LogD (pH = 7.4): -1.4131674
• Log P: -1.4106096
• Molar Refractivity: 59.2863 cm^3
• Polarizability: 22.892086 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.888

Product Information

• Purity: 95%