4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 26517
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1nc(sc1C)N
• InChI: InChI=1S/C12H14N2S/c1-3-9-4-6-10(7-5-9)11-8(2)15-12(13)14-11/h4-7H,3H2,1-2H3,(H2,13,14)
• InChIKey: DXJYDMVDEAVIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(4-Ethylphenyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 438218-98-5
• MDL Number: MFCD02730016
• PubChem SID: 160989824
• PubChem CID: 854786

CALCULATED PROPERTIES

• Acid pKa: 17.66977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0721955
• LogD (pH = 7.4): 4.1235905
• Log P: 4.124289
• Molar Refractivity: 64.9028 cm^3
• Polarizability: 25.564688 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%