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

• ChemBase ID: 289264
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: O=C(c1cc2ncccc2[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cccn2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)9-6-8-7(12-9)4-3-5-11-8/h3-6,12H,2H2,1H3
• InChIKey: NOWHXIDXMNNYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17288-32-3
• MDL Number: MFCD11053752
• PubChem SID: 180674795
• PubChem CID: 11579250

CALCULATED PROPERTIES

• Acid pKa: 9.454828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.402948
• LogD (pH = 7.4): 1.5154091
• Log P: 1.5204717
• Molar Refractivity: 51.267 cm^3
• Polarizability: 20.919552 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%