1-[(5-chlorothiophen-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 264060
• Molecular Formular: C11H14ClNO2S
• Molecular Mass: 259.75236
• Monoisotopic Mass: 259.04337737
• SMILES: s1c(ccc1CN1CCC(C(=O)O)CC1)Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C11H14ClNO2S/c12-10-2-1-9(16-10)7-13-5-3-8(4-6-13)11(14)15/h1-2,8H,3-7H2,(H,14,15)
• InChIKey: CQTOEYZFHGTGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(5-chlorothiophen-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(5-chlorothiophen-2-yl)methyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12169802
• PubChem SID: 164319970
• PubChem CID: 43385788

CALCULATED PROPERTIES

• Acid pKa: 3.984882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.044605087
• LogD (pH = 7.4): -0.09984695
• Log P: -0.039172098
• Molar Refractivity: 63.8372 cm^3
• Polarizability: 25.174543 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.217

Product Information

• Purity: 95%