methyl 2-[(acetyloxy)(pyridin-2-yl)methyl]prop-2-enoate

• ChemBase ID: 248524
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C(=C)(C(OC(=O)C)c1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(=C)C(c1ccccn1)OC(=O)C
• InChI: InChI=1S/C12H13NO4/c1-8(12(15)16-3)11(17-9(2)14)10-6-4-5-7-13-10/h4-7,11H,1H2,2-3H3
• InChIKey: MAGNANJTNPBBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(acetyloxy)(pyridin-2-yl)methyl]prop-2-enoate
• IUPAC Traditional name: methyl 2-[(acetyloxy)(pyridin-2-yl)methyl]prop-2-enoate
• Synonyms: methyl 2-[(acetyloxy)(pyridin-2-yl)methyl]prop-2-enoate

Database IDs

• PubChem SID: 164304434
• PubChem CID: 14737272

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2637342
• LogD (pH = 7.4): 1.2682503
• Log P: 1.2683083
• Molar Refractivity: 59.0226 cm^3
• Polarizability: 23.641369 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.677

Product Information

• Purity: 95%