4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole

• ChemBase ID: 295830
• Molecular Formular: C9H15NS
• Molecular Mass: 169.2871
• Monoisotopic Mass: 169.09252049
• SMILES: Cc1c(sc(n1)CC(C)C)C
• Canonical SMILES: CC(Cc1sc(c(n1)C)C)C
• InChI: InChI=1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3
• InChIKey: NSVPHVLZAKJSGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole
• IUPAC Traditional name: 4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole
• Synonyms: 2-Isobutyl-4,5-dimethylthiazole; 2-异丁基-4,5-二甲基噻唑

Database IDs

• CAS Number: 53498-32-1
• EC Number: 258-586-0
• MDL Number: MFCD00053136
• PubChem SID: 180681361
• PubChem CID: 104513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9556162
• LogD (pH = 7.4): 2.9643455
• Log P: 2.964458
• Molar Refractivity: 49.1314 cm^3
• Polarizability: 18.900883 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.967

Safety Information

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

Product Information

• Purity: 99%