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

• ChemBase ID: 87065
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: n1c(N)sc(c1c1ccc(c(c1)Cl)C)C
• Canonical SMILES: Nc1sc(c(n1)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C11H11ClN2S/c1-6-3-4-8(5-9(6)12)10-7(2)15-11(13)14-10/h3-5H,1-2H3,(H2,13,14)
• InChIKey: YMIXNQPUCSSBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175278-40-7
• MDL Number: MFCD00173721
• PubChem SID: 162074181
• PubChem CID: 2747587

CALCULATED PROPERTIES

• Acid pKa: 17.66643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2320623
• LogD (pH = 7.4): 4.283072
• Log P: 4.2837653
• Molar Refractivity: 65.1066 cm^3
• Polarizability: 25.561867 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%