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

• ChemBase ID: 12571
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(c2c(cc(cc2)C)C)csc1N
• Canonical SMILES: Cc1ccc(c(c1)C)c1csc(n1)N
• InChI: InChI=1S/C11H12N2S/c1-7-3-4-9(8(2)5-7)10-6-14-11(12)13-10/h3-6H,1-2H3,(H2,12,13)
• InChIKey: OJXMEMYRDCFPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,4-Dimethylphenyl)-1,3-thiazol-2-amine; 2-Amino-4-(2,4-dimethylphenyl)-1,3-thiazole; 4-(2,4-Dimethyl-phenyl)-thiazol-2-ylamine; 4-(2,4-Dimethylphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 247225-31-6
• MDL Number: MFCD00170225
• PubChem SID: 160975878
• PubChem CID: 673685

CALCULATED PROPERTIES

• Acid pKa: 16.70492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.531913
• LogD (pH = 7.4): 3.547084
• Log P: 3.547281
• Molar Refractivity: 60.2867 cm^3
• Polarizability: 23.722927 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.719
• Hydrophobicity(logP): 3.025

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%