{2-[4-(benzyloxy)phenyl]-1,3-thiazol-4-yl}methanamine

• ChemBase ID: 810855
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: NCc1nc(sc1)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: NCc1csc(n1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H16N2OS/c18-10-15-12-21-17(19-15)14-6-8-16(9-7-14)20-11-13-4-2-1-3-5-13/h1-9,12H,10-11,18H2
• InChIKey: FYGNJYLXDRROPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(benzyloxy)phenyl]-1,3-thiazol-4-yl}methanamine
• IUPAC Traditional name: {2-[4-(benzyloxy)phenyl]-1,3-thiazol-4-yl}methanamine
• Synonyms: C-[2-(4-BENZYLOXY-PHENYL)-THIAZOL-4-YL]-METHYLAMINE

Database IDs

• CAS Number: 885280-65-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.855989
• LogD (pH = 7.4): 2.517998
• Log P: 3.430851
• Molar Refractivity: 95.395 cm^3
• Polarizability: 33.86576 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%