1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 44703
• Molecular Formular: C15H15ClN2O2S
• Molecular Mass: 322.8098
• Monoisotopic Mass: 322.05427641
• SMILES: c1(nc(cs1)c1ccc(cc1)Cl)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H15ClN2O2S/c16-12-3-1-10(2-4-12)13-9-21-15(17-13)18-7-5-11(6-8-18)14(19)20/h1-4,9,11H,5-8H2,(H,19,20)
• InChIKey: FKWFXZSYVLLCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-4-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD01899691
• PubChem SID: 162049466
• PubChem CID: 748383

CALCULATED PROPERTIES

• Acid pKa: 4.697107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.265084
• LogD (pH = 7.4): 1.4877778
• Log P: 4.1345634
• Molar Refractivity: 83.1192 cm^3
• Polarizability: 32.895927 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%