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

• ChemBase ID: 253758
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: N1(C(=O)c2sccc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1cccs1
• InChI: InChI=1S/C11H13NO3S/c13-10(9-5-3-7-16-9)12-6-2-1-4-8(12)11(14)15/h3,5,7-8H,1-2,4,6H2,(H,14,15)
• InChIKey: YMRCTWCRPNSLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444841
• PubChem SID: 164309668
• PubChem CID: 16228278

CALCULATED PROPERTIES

• Acid pKa: 3.9335313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1510318
• LogD (pH = 7.4): -1.4715203
• Log P: 1.7244253
• Molar Refractivity: 59.7916 cm^3
• Polarizability: 22.765743 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%