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

• ChemBase ID: 265842
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc(sc1C)N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc(sc1C)N
• InChI: InChI=1S/C12H14N2O2S/c1-7-11(14-12(13)17-7)8-4-5-9(15-2)10(6-8)16-3/h4-6H,1-3H3,(H2,13,14)
• InChIKey: ARCNNMQABJXUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02641155
• PubChem SID: 164321752
• PubChem CID: 3406278

CALCULATED PROPERTIES

• Acid pKa: 17.665886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7993836
• LogD (pH = 7.4): 2.8502653
• Log P: 2.8509567
• Molar Refractivity: 68.187 cm^3
• Polarizability: 26.972038 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.261

Product Information

• Purity: 95%