4-phenyl-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 58293
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: n1c(scc1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)9-11-8(6-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: ORSGNNVYFOPYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-Phenyl-1,3-thiazole-2-carboxylic acid; 4-PHENYLTHIAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 59020-44-9
• MDL Number: MFCD00990415
• PubChem SID: 162063056
• PubChem CID: 3878539

CALCULATED PROPERTIES

• Acid pKa: 2.95035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19238664
• LogD (pH = 7.4): -0.7799842
• Log P: 2.700242
• Molar Refractivity: 52.764 cm^3
• Polarizability: 21.402874 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%