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

• ChemBase ID: 288052
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: O=C(c1[nH]c2c(c1)ccnc2)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cncc2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)8-5-7-3-4-11-6-9(7)12-8/h3-6,12H,2H2,1H3
• InChIKey: GWQJRVCTFVYPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-pyrrolo[2,3-c]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 1H-pyrrolo[2,3-c]pyridine-2-carboxylate
• Synonyms: Ethyl 1H-pyrrolo[2,3-c]pyridine-2-carboxylate

Database IDs

• CAS Number: 24334-19-8
• MDL Number: MFCD11506124
• PubChem SID: 180673583
• PubChem CID: 21819001

CALCULATED PROPERTIES

• Acid pKa: 9.722715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0157727
• LogD (pH = 7.4): 1.1310327
• Log P: 1.1346214
• Molar Refractivity: 51.639 cm^3
• Polarizability: 20.91574 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%