4-methyl-2-phenyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 40228
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(sc(nc1C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H9NO2S/c1-7-9(11(13)14)15-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
• InChIKey: CRSMRBYEBHOYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-phenyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Methyl-2-phenylthiazole-5-carboxylic acid; 4-Methyl-2-phenyl-1,3-thiazole-5-carboxylic acid; 4-methyl-2-phenylthiazole-5-carboxylic acid; 4-甲基-2-苯基噻唑-5-羧酸

Database IDs

• CAS Number: 33763-20-1
• MDL Number: MFCD00141955
• PubChem SID: 162044991
• PubChem CID: 720957

CALCULATED PROPERTIES

• Acid pKa: 3.0777519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18211654
• LogD (pH = 7.4): -0.88712466
• Log P: 2.5782013
• Molar Refractivity: 67.9998 cm^3
• Polarizability: 22.495577 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; 202-206°C; 210 - 212 °C; 210-212°C
• Partition Coefficient: 2.472
• Hydrophobicity(logP): 2.928

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 95+%; 97%