methyl (2E)-3-(5-methoxypyridin-3-yl)prop-2-enoate

• ChemBase ID: 32520
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(cncc(c1)/C=C/C(=O)OC)OC
• Canonical SMILES: COC(=O)/C=C/c1cncc(c1)OC
• InChI: InChI=1S/C10H11NO3/c1-13-9-5-8(6-11-7-9)3-4-10(12)14-2/h3-7H,1-2H3/b4-3+
• InChIKey: WRAKFCLGWVROJC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000896-01-4
• MDL Number: MFCD11857667
• PubChem SID: 160995827
• PubChem CID: 46736765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1009928
• LogD (pH = 7.4): 1.1394514
• Log P: 1.13997
• Molar Refractivity: 52.1353 cm^3
• Polarizability: 19.924173 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H11NO3

DETAILS

Sigma Aldrich - ADE000530

Other Notes
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Legal Information
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