2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 118298
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: n1c(sc(c1C)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-8-10(7-11(14)15)16-12(13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: RWYONVYVVYSLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34272-67-8
• MDL Number: MFCD01681553
• PubChem SID: 162098059
• PubChem CID: 214801

CALCULATED PROPERTIES

• Acid pKa: 4.778627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7580512
• LogD (pH = 7.4): -0.017064812
• Log P: 2.5583668
• Molar Refractivity: 72.0512 cm^3
• Polarizability: 24.33219 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.56

Product Information

• Purity: 95+%