methyl (2E)-3-{2H,3H,4H-pyrano[2,3-b]pyridin-6-yl}prop-2-enoate

• ChemBase ID: 65506
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(cnc2c(c1)CCCO2)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc2c(c1)CCCO2
• InChI: InChI=1S/C12H13NO3/c1-15-11(14)5-4-9-7-10-3-2-6-16-12(10)13-8-9/h4-5,7-8H,2-3,6H2,1H3/b5-4+
• InChIKey: HPKGMTGRIYMHNJ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-{2H,3H,4H-pyrano[2,3-b]pyridin-6-yl}prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-{2H,3H,4H-pyrano[2,3-b]pyridin-6-yl}prop-2-enoate
• Synonyms: (E)-Methyl 3-(3,4-dihydro-2H-pyrano-[2,3-b]pyridin-6-yl)acrylate; (E)-Methyl 3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)acrylate

Database IDs

• MDL Number: MFCD20487106
• PubChem SID: 162031245
• PubChem CID: 71299032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2174022
• LogD (pH = 7.4): 2.2188659
• Log P: 2.2188847
• Molar Refractivity: 60.3594 cm^3
• Polarizability: 22.802404 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false