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

• ChemBase ID: 810848
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: NCc1nc(sc1)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1scc(n1)CN
• InChI: InChI=1S/C11H12N2OS/c1-14-10-5-3-2-4-9(10)11-13-8(6-12)7-15-11/h2-5,7H,6,12H2,1H3
• InChIKey: KHQIHGXGSYZUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885280-27-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8586134
• LogD (pH = 7.4): 0.80664474
• Log P: 1.7063779
• Molar Refractivity: 70.7824 cm^3
• Polarizability: 24.264927 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%