2-methyl-4-(4-methylphenyl)-1,3-thiazole

• ChemBase ID: 229142
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: n1c(csc1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C11H11NS/c1-8-3-5-10(6-4-8)11-7-13-9(2)12-11/h3-7H,1-2H3
• InChIKey: UNKWGSWPXYCNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-methylphenyl)-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-(4-methylphenyl)-1,3-thiazole
• Synonyms: 2-Methyl-4-p-tolyl-thiazole

Database IDs

• CAS Number: 66047-73-2
• MDL Number: MFCD00662551
• PubChem SID: 164285052
• PubChem CID: 667561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3011265
• LogD (pH = 7.4): 3.3015945
• Log P: 3.3016005
• Molar Refractivity: 55.5125 cm^3
• Polarizability: 22.609665 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.582

Product Information

• Purity: 95%