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

• ChemBase ID: 229750
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1nc(sc1C)N
• InChI: InChI=1S/C12H14N2OS/c1-3-15-10-6-4-9(5-7-10)11-8(2)16-12(13)14-11/h4-7H,3H2,1-2H3,(H2,13,14)
• InChIKey: WCMMJVXFGSFQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(4-Ethoxy-phenyl)-5-methyl-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD00994479
• PubChem SID: 164285660
• PubChem CID: 717018

CALCULATED PROPERTIES

• Acid pKa: 17.671818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3131638
• LogD (pH = 7.4): 3.3647344
• Log P: 3.3654358
• Molar Refractivity: 66.4724 cm^3
• Polarizability: 26.29625 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.076

Product Information

• Purity: 95%