methyl 2-(6-methylpyridin-2-yl)acetate

• ChemBase ID: 288602
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: COC(=O)Cc1nc(C)ccc1
• Canonical SMILES: COC(=O)Cc1cccc(n1)C
• InChI: InChI=1S/C9H11NO2/c1-7-4-3-5-8(10-7)6-9(11)12-2/h3-5H,6H2,1-2H3
• InChIKey: VMIWLIZKJORNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-methylpyridin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(6-methylpyridin-2-yl)acetate
• Synonyms: Methyl 2-(6-methylpyridin-2-yl)acetate

Database IDs

• CAS Number: 58532-56-2
• PubChem SID: 180674133
• PubChem CID: 12266354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.93838173
• LogD (pH = 7.4): 1.0547253
• Log P: 1.0564362
• Molar Refractivity: 44.1973 cm^3
• Polarizability: 17.48558 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%