4-(2-ethoxy-5-methylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 18322
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: c1(nc(sc1)N)c1c(ccc(c1)C)OCC
• Canonical SMILES: CCOc1ccc(cc1c1csc(n1)N)C
• InChI: InChI=1S/C12H14N2OS/c1-3-15-11-5-4-8(2)6-9(11)10-7-16-12(13)14-10/h4-7H,3H2,1-2H3,(H2,13,14)
• InChIKey: ZUJQLQJKNIVAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02663897
• PubChem SID: 160981629
• PubChem CID: 4556456

CALCULATED PROPERTIES

• Acid pKa: 16.643261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2204974
• LogD (pH = 7.4): 3.2328367
• Log P: 3.2329965
• Molar Refractivity: 66.4573 cm^3
• Polarizability: 26.308569 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false