1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 13302
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: c1cc(sc1)C(=O)N1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C11H13NO3S/c13-10(9-2-1-7-16-9)12-5-3-8(4-6-12)11(14)15/h1-2,7-8H,3-6H2,(H,14,15)
• InChIKey: NSWSBWQLPNNZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-thienylcarbonyl)piperidine-4-carboxylic acid; 1-(thien-2-ylcarbonyl)piperidine-4-carboxylic acid; 1-(Thiophene-2-carbonyl)-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 147636-34-8
• MDL Number: MFCD01241684
• PubChem SID: 160976609
• PubChem CID: 760311

CALCULATED PROPERTIES

• Acid pKa: 4.3644414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09274475
• LogD (pH = 7.4): -1.6579268
• Log P: 1.2572303
• Molar Refractivity: 60.2016 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

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.059

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%