1-methyl-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 277082
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1sccc1)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1cccs1)C
• InChI: InChI=1S/C11H13NO3S/c1-12-9(13)5-4-7(11(14)15)10(12)8-3-2-6-16-8/h2-3,6-7,10H,4-5H2,1H3,(H,14,15)
• InChIKey: QKMBIOAOPNQEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-methyl-6-oxo-2-(thiophen-2-yl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07378149
• PubChem SID: 164332992
• PubChem CID: 54594483

CALCULATED PROPERTIES

• Acid pKa: 4.6293283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23981111
• LogD (pH = 7.4): -1.5372345
• Log P: 1.1644089
• Molar Refractivity: 59.0142 cm^3
• Polarizability: 22.952503 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%