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

• ChemBase ID: 11113
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc(sc1C)N
• InChI: InChI=1S/C11H12N2OS/c1-7-10(13-11(12)15-7)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H2,12,13)
• InChIKey: WUTXFLYFZOMYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105512-88-7
• MDL Number: MFCD00771813
• PubChem SID: 160974420
• PubChem CID: 613228

CALCULATED PROPERTIES

• Acid pKa: 17.671875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9563506
• LogD (pH = 7.4): 3.0079265
• Log P: 3.008628
• Molar Refractivity: 61.7238 cm^3
• Polarizability: 24.452753 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Partition Coefficient: 2.7
• Hydrophobicity(logP): 2.547

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%