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

• ChemBase ID: 26257
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(csc1N)c1cc(c(cc1)C)C
• Canonical SMILES: Nc1scc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H12N2S/c1-7-3-4-9(5-8(7)2)10-6-14-11(12)13-10/h3-6H,1-2H3,(H2,12,13)
• InChIKey: YAHPYUWCTUAXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(3,4-DIMETHYL-PHENYL)-THIAZOL-2-YLAMINE; 4-(3,4-Dimethylphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 104296-00-6
• MDL Number: MFCD00806191
• PubChem SID: 160989564
• PubChem CID: 731878

CALCULATED PROPERTIES

• Acid pKa: 16.70657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.531709
• LogD (pH = 7.4): 3.5470812
• Log P: 3.547281
• Molar Refractivity: 60.2867 cm^3
• Polarizability: 23.72302 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.275

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%