4-(3,5-dimethylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 813379
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: Nc1scc(n1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)c1csc(n1)N
• InChI: InChI=1S/C11H12N2S/c1-7-3-8(2)5-9(4-7)10-6-14-11(12)13-10/h3-6H,1-2H3,(H2,12,13)
• InChIKey: MGWGWNFMUOTEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3,5-dimethylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(3,5-DIMETHYLPHENYL)THIAZOL-2-YLAMINE

Database IDs

• CAS Number: 676348-25-7

CALCULATED PROPERTIES

• Acid pKa: 16.70238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5318325
• LogD (pH = 7.4): 3.547083
• Log P: 3.547281
• Molar Refractivity: 60.2867 cm^3
• Polarizability: 23.724407 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%