2,5-dimethyl-4-phenyl-1,3-thiazole

• ChemBase ID: 297845
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: Cc1c(nc(s1)C)c1ccccc1
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C11H11NS/c1-8-11(12-9(2)13-8)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: MSTZWWAYEIGOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2,5-dimethyl-4-phenyl-1,3-thiazole
• Synonyms: 2,5-Dimethyl-4-phenylthiazole; 2,5-二甲基-4-苯基噻唑

Database IDs

• MDL Number: MFCD01021040
• PubChem SID: 180683376
• PubChem CID: 5028406

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4322467
• LogD (pH = 7.4): 3.4340172
• Log P: 3.4340398
• Molar Refractivity: 55.5276 cm^3
• Polarizability: 22.60702 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-30°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%