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

• ChemBase ID: 31471
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1c(c2cc(c(cc2C)OC)C)csc1N
• Canonical SMILES: COc1cc(C)c(cc1C)c1csc(n1)N
• InChI: InChI=1S/C12H14N2OS/c1-7-5-11(15-3)8(2)4-9(7)10-6-16-12(13)14-10/h4-6H,1-3H3,(H2,13,14)
• InChIKey: KSMXEXXVHWOJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 879053-77-7
• MDL Number: MFCD07403175
• PubChem SID: 160994778
• PubChem CID: 6500151

CALCULATED PROPERTIES

• Acid pKa: 16.706724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.374199
• LogD (pH = 7.4): 3.3894122
• Log P: 3.3896098
• Molar Refractivity: 66.7499 cm^3
• Polarizability: 26.22228 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