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

• ChemBase ID: 810889
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: Nc1sc(c(n1)c1ccncc1)C
• Canonical SMILES: Nc1sc(c(n1)c1ccncc1)C
• InChI: InChI=1S/C9H9N3S/c1-6-8(12-9(10)13-6)7-2-4-11-5-3-7/h2-5H,1H3,(H2,10,12)
• InChIKey: AKYZKFLSTPYQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(pyridin-4-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-methyl-4-(pyridin-4-yl)-1,3-thiazol-2-amine
• Synonyms: 5-METHYL-4-PYRIDIN-4-YL-THIAZOL-2-YLAMINE

Database IDs

• CAS Number: 206555-50-2

CALCULATED PROPERTIES

• Acid pKa: 17.659409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8873609
• LogD (pH = 7.4): 1.9477953
• Log P: 1.9486268
• Molar Refractivity: 53.1037 cm^3
• Polarizability: 21.041979 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%