ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

• ChemBase ID: 61753
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c12c(C(=O)OCC)ccnc1[nH]cc2
• Canonical SMILES: CCOC(=O)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-6-12-9-7(8)3-5-11-9/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: CKCBQXQNAUHBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
• Synonyms: Ethyl 7-azaindole-4-carboxylate; 7-Azaindole-4-carboxylic acid ethyl ester; Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate; Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

Database IDs

• CAS Number: 351439-07-1; 1261588-72-0
• MDL Number: MFCD15071133
• PubChem SID: 162027494
• PubChem CID: 56773892

CALCULATED PROPERTIES

• Acid pKa: 14.484755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5814213
• LogD (pH = 7.4): 1.582074
• Log P: 1.5820824
• Molar Refractivity: 51.7141 cm^3
• Polarizability: 20.24662 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; >97%; 95+%; 97%