4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 113650
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1(nc(sc1)N)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1csc(n1)N
• InChI: InChI=1S/C12H14N2S/c1-7-4-8(2)11(9(3)5-7)10-6-15-12(13)14-10/h4-6H,1-3H3,(H2,13,14)
• InChIKey: QKYORNXSXAOYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,4,6-Trimethyl-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 81529-60-4
• MDL Number: MFCD01534593
• PubChem SID: 162098877
• PubChem CID: 612716

CALCULATED PROPERTIES

• Acid pKa: 16.702776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.045555
• LogD (pH = 7.4): 4.0605083
• Log P: 4.0607023
• Molar Refractivity: 65.3279 cm^3
• Polarizability: 25.4887 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Partition Coefficient: 3.052
• Hydrophobicity(logP): 3.224

Product Information

• Purity: 95%; 95+%