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

• ChemBase ID: 26524
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(sc1C)N
• InChI: InChI=1S/C11H12N2S/c1-7-3-5-9(6-4-7)10-8(2)14-11(12)13-10/h3-6H,1-2H3,(H2,12,13)
• InChIKey: LARKPJHOVACKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16942-66-8
• MDL Number: MFCD01627875
• PubChem SID: 160989831
• PubChem CID: 702265

CALCULATED PROPERTIES

• Acid pKa: 17.66999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6276069
• LogD (pH = 7.4): 3.6790214
• Log P: 3.6797206
• Molar Refractivity: 60.3018 cm^3
• Polarizability: 23.719412 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.025

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%