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

• ChemBase ID: 31472
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: c1(nc(sc1C)N)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(sc1C)N
• InChI: InChI=1S/C13H16N2OS/c1-7-6-11(16-4)8(2)5-10(7)12-9(3)17-13(14)15-12/h5-6H,1-4H3,(H2,14,15)
• InChIKey: GWWRAZUSAFMTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(4-Methoxy-2,5-dimethyl-phenyl)-5-methyl-thiazol-2-ylamine; 4-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 879053-84-6
• MDL Number: MFCD07403176
• PubChem SID: 160994779
• PubChem CID: 6500152

CALCULATED PROPERTIES

• Acid pKa: 17.66943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9839325
• LogD (pH = 7.4): 4.0347795
• Log P: 4.0354705
• Molar Refractivity: 71.8062 cm^3
• Polarizability: 27.98388 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false