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

• ChemBase ID: 64878
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1cnc2[nH]cc(c2c1)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h2-5H,1H3,(H,10,11)
• InChIKey: XYRUNIAHPKBUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
• Synonyms: Methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate; Methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate; Methyl 7-azaindole-3-carboxylate

Database IDs

• CAS Number: 808137-94-2
• MDL Number: MFCD09864656
• PubChem SID: 162030617
• PubChem CID: 21110084

CALCULATED PROPERTIES

• Acid pKa: 11.65136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1844769
• LogD (pH = 7.4): 1.2246976
• Log P: 1.2252744
• Molar Refractivity: 46.9655 cm^3
• Polarizability: 18.40703 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 206 °C; 205-206°C; 208 - 210°C
• Hydrophobicity(logP): 1.321

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 97%