2-(4-phenylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 44563
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: n1c(scc1C(=O)O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: OC(=O)c1csc(n1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C14H15N3O2S/c18-13(19)12-10-20-14(15-12)17-8-6-16(7-9-17)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,18,19)
• InChIKey: ONISFFSBNXBAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-phenylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-Phenylpiperazino)-1,3-thiazole-4-carboxylicacid; 2-(4-phenylpiperazino)-1,3-thiazole-4-carboxylic acid; 2-(4-Phenylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 952182-67-1
• MDL Number: MFCD09027187
• PubChem SID: 162049326
• PubChem CID: 24213891

CALCULATED PROPERTIES

• Acid pKa: 3.9786286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6208628
• LogD (pH = 7.4): 0.0044066478
• Log P: 2.8301094
• Molar Refractivity: 78.6011 cm^3
• Polarizability: 28.997938 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

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

Product Information

• Purity: >95%