(6-cyanopyridin-3-yl)methyl acetate

• ChemBase ID: 804561
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: CC(=O)OCc1cnc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cn1)COC(=O)C
• InChI: InChI=1S/C9H8N2O2/c1-7(12)13-6-8-2-3-9(4-10)11-5-8/h2-3,5H,6H2,1H3
• InChIKey: UDCDSWBUQMQWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-cyanopyridin-3-yl)methyl acetate
• IUPAC Traditional name: (6-cyanopyridin-3-yl)methyl acetate
• Synonyms: ACETIC ACID 6-CYANO-PYRIDIN-3-YLMETHYL ESTER

Database IDs

• CAS Number: 131747-37-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67129064
• LogD (pH = 7.4): 0.67129546
• Log P: 0.6712955
• Molar Refractivity: 45.2181 cm^3
• Polarizability: 17.576185 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%