2-(diphenyl-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 41360
• Molecular Formular: C17H13NO2S
• Molecular Mass: 295.35562
• Monoisotopic Mass: 295.06669966
• SMILES: n1c(c(sc1c1ccccc1)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H13NO2S/c19-15(20)11-14-16(12-7-3-1-4-8-12)18-17(21-14)13-9-5-2-6-10-13/h1-10H,11H2,(H,19,20)
• InChIKey: WNGOHXAHAKLKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenyl-1,3-thiazol-5-yl)acetic acid
• IUPAC Traditional name: (diphenyl-1,3-thiazol-5-yl)acetic acid
• Synonyms: 2-(2,4-Diphenyl-1,3-thiazol-5-yl)acetic acid

Database IDs

• CAS Number: 21256-15-5
• MDL Number: MFCD00663973
• PubChem SID: 162046123
• PubChem CID: 2763923

CALCULATED PROPERTIES

• Acid pKa: 5.0026813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8429961
• LogD (pH = 7.4): 2.0917606
• Log P: 4.460072
• Molar Refractivity: 92.2239 cm^3
• Polarizability: 33.537315 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%