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

• ChemBase ID: 18729
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: n1c(scc1CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C11H9NO2S/c13-10(14)6-9-7-15-11(12-9)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
• InChIKey: LYHDWKGJPJRCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-phenyl-1,3-thiazol-4-yl)acetic acid
• Synonyms: 2-Phenylthiazole-4-acetic acid; (2-Phenyl-thiazol-4-yl)-acetic acid; 2-(2-Phenyl-1,3-thiazol-4-yl)acetic acid; 2-(2-phenylthiazol-4-yl)acetic acid; (2-phenyl-1,3-thiazol-4-yl)acetic acid; 2-苯基噻唑-4-乙酸

Database IDs

• CAS Number: 16441-28-4
• MDL Number: MFCD01312954
• PubChem SID: 160982036
• PubChem CID: 701757

CALCULATED PROPERTIES

• Acid pKa: 4.539786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6695716
• LogD (pH = 7.4): -0.1015853
• Log P: 2.6804075
• Molar Refractivity: 67.3036 cm^3
• Polarizability: 22.576252 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 85 °C; 89 - 91°C
• Hydrophobicity(logP): 1.856

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%; 98%