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

• ChemBase ID: 292836
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: COC(=O)c1cc2ccncc2[nH]1
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cncc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-4-6-2-3-10-5-8(6)11-7/h2-5,11H,1H3
• InChIKey: LGVYSVRWAZUXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 501892-49-5
• PubChem SID: 180678367
• PubChem CID: 45480461

CALCULATED PROPERTIES

• Acid pKa: 9.72831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65888715
• LogD (pH = 7.4): 0.77424645
• Log P: 0.7778135
• Molar Refractivity: 46.8904 cm^3
• Polarizability: 19.073376 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%