1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 254617
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: N1(C(=O)c2sccc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C11H13NO3S/c13-10(9-4-2-6-16-9)12-5-1-3-8(7-12)11(14)15/h2,4,6,8H,1,3,5,7H2,(H,14,15)
• InChIKey: QRAUNYQIFWYKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(thien-2-ylcarbonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03128018
• PubChem SID: 164310527
• PubChem CID: 3192974

CALCULATED PROPERTIES

• Acid pKa: 4.347539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23295121
• LogD (pH = 7.4): -1.5147412
• Log P: 1.4131377
• Molar Refractivity: 60.0476 cm^3
• Polarizability: 22.765747 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.954

Product Information

• Purity: 95%