3-[4-(naphthalen-2-yl)-1,3-thiazol-2-yl]pyridine

• ChemBase ID: 229982
• Molecular Formular: C18H12N2S
• Molecular Mass: 288.36628
• Monoisotopic Mass: 288.07211939
• SMILES: n1c(scc1c1cc2c(cc1)cccc2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1scc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H12N2S/c1-2-5-14-10-15(8-7-13(14)4-1)17-12-21-18(20-17)16-6-3-9-19-11-16/h1-12H
• InChIKey: YFHLBLAMSRRGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(naphthalen-2-yl)-1,3-thiazol-2-yl]pyridine
• IUPAC Traditional name: 3-[4-(naphthalen-2-yl)-1,3-thiazol-2-yl]pyridine
• Synonyms: 3-(4-Naphthalen-2-yl-thiazol-2-yl)-pyridine

Database IDs

• MDL Number: MFCD03479852
• PubChem SID: 164285892
• PubChem CID: 2356391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4498096
• LogD (pH = 7.4): 4.461537
• Log P: 4.461689
• Molar Refractivity: 95.4255 cm^3
• Polarizability: 36.126194 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.446

Product Information

• Purity: 95%