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

• ChemBase ID: 44361
• Molecular Formular: C15H15BrN2O2S
• Molecular Mass: 367.2608
• Monoisotopic Mass: 366.00376073
• SMILES: c1(nc(cs1)c1ccc(cc1)Br)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1scc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C15H15BrN2O2S/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: ZLJCOCPMGGSXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 296899-02-0
• MDL Number: MFCD01990266
• PubChem SID: 162049124
• PubChem CID: 3292095

CALCULATED PROPERTIES

• Acid pKa: 4.7026305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4346
• LogD (pH = 7.4): 1.6573243
• Log P: 4.2992716
• Molar Refractivity: 85.9372 cm^3
• Polarizability: 33.801903 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194 °C; 192-194°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%