ethyl 1H-pyrrolo[2,3-c]pyridine-7-carboxylate

• ChemBase ID: 71056
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(c2[nH]ccc2ccn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccc2c1[nH]cc2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)9-8-7(3-5-11-8)4-6-12-9/h3-6,11H,2H2,1H3
• InChIKey: WXJZTXHBYPZBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-pyrrolo[2,3-c]pyridine-7-carboxylate
• IUPAC Traditional name: ethyl 1H-pyrrolo[2,3-c]pyridine-7-carboxylate
• Synonyms: Ethyl 1H-pyrrolo[2,3-c]pyridine-7-carboxylate

Database IDs

• CAS Number: 945840-74-4
• MDL Number: MFCD20685899
• PubChem SID: 162036762
• PubChem CID: 66545144

CALCULATED PROPERTIES

• Acid pKa: 12.846446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.399522
• LogD (pH = 7.4): 1.4004571
• Log P: 1.4004706
• Molar Refractivity: 51.3895 cm^3
• Polarizability: 20.92058 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%