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

• ChemBase ID: 64632
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1ncc2c(c1)[nH]c(c2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccnc2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)9-5-7-6-11-4-3-8(7)12-9/h3-6,12H,2H2,1H3
• InChIKey: AMDUQHCPGUSRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 800401-64-3
• MDL Number: MFCD09878684
• PubChem SID: 162030371
• PubChem CID: 44630701

CALCULATED PROPERTIES

• Acid pKa: 9.731716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16433282
• LogD (pH = 7.4): 0.6419679
• Log P: 1.0407001
• Molar Refractivity: 51.639 cm^3
• Polarizability: 20.91252 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%