6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-3-carbonitrile

• ChemBase ID: 41259
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c1c(cnc(c1)OCCc1scnc1C)C#N
• Canonical SMILES: N#Cc1ccc(nc1)OCCc1scnc1C
• InChI: InChI=1S/C12H11N3OS/c1-9-11(17-8-15-9)4-5-16-12-3-2-10(6-13)7-14-12/h2-3,7-8H,4-5H2,1H3
• InChIKey: QVCRTXHQUJXVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-3-carbonitrile
• Synonyms: 6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]nicotinonitrile; 6-[2-(4-Methyl-1,3-thiazol-5-yl)ethoxy]-nicotinonitrile

Database IDs

• MDL Number: MFCD09940701
• PubChem SID: 162046022
• PubChem CID: 24701606

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9829382
• LogD (pH = 7.4): 1.9841768
• Log P: 1.9841925
• Molar Refractivity: 65.4614 cm^3
• Polarizability: 24.697285 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%