(pyridin-3-yl)methyl acetate

• ChemBase ID: 804560
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: CC(=O)OCc1cnccc1
• Canonical SMILES: CC(=O)OCc1cccnc1
• InChI: InChI=1S/C8H9NO2/c1-7(10)11-6-8-3-2-4-9-5-8/h2-5H,6H2,1H3
• InChIKey: FPXVLCLVAIUGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-3-yl)methyl acetate
• IUPAC Traditional name: pyridin-3-ylmethyl acetate
• Synonyms: ACETIC ACID PYRIDIN-3-YLMETHYL ESTER

Database IDs

• CAS Number: 10072-09-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36969045
• LogD (pH = 7.4): 0.428531
• Log P: 0.42934904
• Molar Refractivity: 39.8685 cm^3
• Polarizability: 15.72062 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%