ethyl 2-{1H-pyrrolo[2,3-b]pyridin-1-yl}acetate

• ChemBase ID: 43787
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1(c2c(cc1)cccn2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1ccc2c1nccc2
• InChI: InChI=1S/C11H12N2O2/c1-2-15-10(14)8-13-7-5-9-4-3-6-12-11(9)13/h3-7H,2,8H2,1H3
• InChIKey: UJNZTQWAUBLDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1H-pyrrolo[2,3-b]pyridin-1-yl}acetate
• IUPAC Traditional name: ethyl 2-{pyrrolo[2,3-b]pyridin-1-yl}acetate
• Synonyms: Ethyl 2-(1H-pyrrolo[2,3-b]pyridin-1-yl)acetate

Database IDs

• MDL Number: MFCD11100223
• PubChem SID: 162048550
• PubChem CID: 22139323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4021028
• LogD (pH = 7.4): 1.425846
• Log P: 1.4261588
• Molar Refractivity: 55.4392 cm^3
• Polarizability: 22.102476 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%