2,5-dimethyl-1,3-thiazole

• ChemBase ID: 69679
• Molecular Formular: C5H7NS
• Molecular Mass: 113.18078
• Monoisotopic Mass: 113.02992023
• SMILES: s1c(ncc1C)C
• Canonical SMILES: Cc1ncc(s1)C
• InChI: InChI=1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3
• InChIKey: WVUHHPQQQLBMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1,3-thiazole
• IUPAC Traditional name: 2,5-dimethyl-1,3-thiazole
• Synonyms: 2,5-Dimethylthiazole

Database IDs

• CAS Number: 4175-66-0
• MDL Number: MFCD00130120
• PubChem SID: 162035405
• PubChem CID: 77837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3840108
• LogD (pH = 7.4): 1.4007457
• Log P: 1.4009641
• Molar Refractivity: 30.7634 cm^3
• Polarizability: 11.630179 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%