[2-(2-ethylphenyl)-1,3-thiazol-4-yl]methanamine

• ChemBase ID: 810850
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: NCc1nc(sc1)c1c(cccc1)CC
• Canonical SMILES: CCc1ccccc1c1scc(n1)CN
• InChI: InChI=1S/C12H14N2S/c1-2-9-5-3-4-6-11(9)12-14-10(7-13)8-15-12/h3-6,8H,2,7,13H2,1H3
• InChIKey: PYQJJEJQIQQDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-ethylphenyl)-1,3-thiazol-4-yl]methanamine
• IUPAC Traditional name: [2-(2-ethylphenyl)-1,3-thiazol-4-yl]methanamine
• Synonyms: C-[2-(2-ETHYL-PHENYL)-THIAZOL-4-YL]-METHYLAMINE

Database IDs

• CAS Number: 885280-84-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24873921
• LogD (pH = 7.4): 1.9112763
• Log P: 2.8220391
• Molar Refractivity: 73.9614 cm^3
• Polarizability: 25.364958 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%