ethyl 1H-pyrrolo[3,2-b]pyridine-5-carboxylate

• ChemBase ID: 292639
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: CCOC(=O)c1ccc2[nH]ccc2n1
• Canonical SMILES: CCOC(=O)c1ccc2c(n1)cc[nH]2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)9-4-3-7-8(12-9)5-6-11-7/h3-6,11H,2H2,1H3
• InChIKey: DAMLMHAOXKDRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-pyrrolo[3,2-b]pyridine-5-carboxylate
• IUPAC Traditional name: ethyl 1H-pyrrolo[3,2-b]pyridine-5-carboxylate
• Synonyms: Ethyl 1H-pyrrolo[3,2-b]pyridine-5-carboxylate

Database IDs

• CAS Number: 1261433-14-0
• PubChem SID: 180678170
• PubChem CID: 70701010

CALCULATED PROPERTIES

• Acid pKa: 13.211687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7862266
• LogD (pH = 7.4): 1.7863191
• Log P: 1.7863209
• Molar Refractivity: 51.0175 cm^3
• Polarizability: 20.920343 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%