methyl 3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate

• ChemBase ID: 22310
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: C(=O)(/C=C/c1cc2c(nc1)[nH]cc2)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C11H10N2O2/c1-15-10(14)3-2-8-6-9-4-5-12-11(9)13-7-8/h2-7H,1H3,(H,12,13)/b3-2+
• InChIKey: SWDITGRTPKJPDC-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate; methyl (2E)-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate
• IUPAC Traditional name: methyl 3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate; methyl (2E)-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate
• Synonyms: 3-(1H-Pyrrolo[2,3-b]pyridin-5-yl)-acrylic acid methyl ester; 3-(1H-Pyrrolo[2,3-b]pyridin-5-yl)-acrylic acid methyl ester

Database IDs

• CAS Number: 945029-05-0
• MDL Number: MFCD09260185
• PubChem SID: 160985617
• PubChem CID: 24229251

CALCULATED PROPERTIES

• Acid pKa: 15.568665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7465634
• LogD (pH = 7.4): 1.7636423
• Log P: 1.7638652
• Molar Refractivity: 56.7112 cm^3
• Polarizability: 21.933321 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-193°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C11H10N2O2

DETAILS

Sigma Aldrich - ADE000941

Other Notes
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