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

• ChemBase ID: 799324
• Molecular Formular: C11H13ClN2OS
• Molecular Mass: 256.75172
• Monoisotopic Mass: 256.04371173
• SMILES: Cl.NCc1nc(sc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1scc(n1)CN.Cl
• InChI: InChI=1S/C11H12N2OS.ClH/c1-14-10-4-2-8(3-5-10)11-13-9(6-12)7-15-11;/h2-5,7H,6,12H2,1H3;1H
• InChIKey: DIUJWRLRCNTOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanamine hydrochloride
• Synonyms: C-[2-(4-Methoxy-phenyl)-thiazol-4-yl]-methylamine hydrochloride

Database IDs

• CAS Number: 858009-33-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8685424
• LogD (pH = 7.4): 0.79344684
• Log P: 1.7063779
• Molar Refractivity: 70.7824 cm^3
• Polarizability: 24.256157 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%