methyl 3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate

• ChemBase ID: 44904
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(c(ncc(c1)/C=C/C(=O)OC)OC)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc(c(c1)OC)OC
• InChI: InChI=1S/C11H13NO4/c1-14-9-6-8(4-5-10(13)15-2)7-12-11(9)16-3/h4-7H,1-3H3/b5-4+
• InChIKey: OTNZBEPTBKZVIJ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate; methyl (2E)-3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate; methyl (2E)-3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate
• Synonyms: Methyl 3-(5,6-dimethoxypyridin-3-yl)acrylate; Methyl 3-(5,6-dimethoxypyridin-3-yl)acrylate

Database IDs

• MDL Number: MFCD12401640
• PubChem SID: 162049667
• PubChem CID: 46737841

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.576381
• LogD (pH = 7.4): 1.5767515
• Log P: 1.5767562
• Molar Refractivity: 58.912 cm^3
• Polarizability: 22.470255 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H13NO4

DETAILS

Sigma Aldrich - ADE000642

Other Notes
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