4-methyl-N-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 229943
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(nc(cs1)C)Nc1ccccc1
• Canonical SMILES: Cc1csc(n1)Nc1ccccc1
• InChI: InChI=1S/C10H10N2S/c1-8-7-13-10(11-8)12-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
• InChIKey: NTVCLKICUVTCND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-N-phenyl-1,3-thiazol-2-amine
• Synonyms: (4-Methyl-thiazol-2-yl)-phenyl-amine

Database IDs

• CAS Number: 90916-46-4
• MDL Number: MFCD00226635
• PubChem SID: 164285853
• PubChem CID: 676722

CALCULATED PROPERTIES

• Acid pKa: 13.538098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8847094
• LogD (pH = 7.4): 2.887548
• Log P: 2.8875844
• Molar Refractivity: 53.8174 cm^3
• Polarizability: 20.581963 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.511

Product Information

• Purity: 95%