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

• ChemBase ID: 289290
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=C(c1c[nH]c2c1ccnc2)OC
• Canonical SMILES: COC(=O)c1c[nH]c2c1ccnc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-4-11-8-5-10-3-2-6(7)8/h2-5,11H,1H3
• InChIKey: WLVQYRDGALHYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108128-12-7
• MDL Number: MFCD16036494
• PubChem SID: 180674821
• PubChem CID: 54759246

CALCULATED PROPERTIES

• Acid pKa: 10.5767145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8119116
• LogD (pH = 7.4): 0.85691726
• Log P: 0.85781235
• Molar Refractivity: 47.0129 cm^3
• Polarizability: 19.073002 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%