methyl 1H-pyrrolo[2,3-b]pyridine-6-carboxylate

• ChemBase ID: 65684
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1c(nc2c(c1)cc[nH]2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-3-2-6-4-5-10-8(6)11-7/h2-5H,1H3,(H,10,11)
• InChIKey: XNOPDFAJQROROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-pyrrolo[2,3-b]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 1H-pyrrolo[2,3-b]pyridine-6-carboxylate
• Synonyms: Methyl 1H-pyrrolo[2,3-b]pyridine-6-carboxylate

Database IDs

• CAS Number: 1256825-86-1
• MDL Number: MFCD18254868; MFCD00006743
• PubChem SID: 162031423
• PubChem CID: 57475482

CALCULATED PROPERTIES

• Acid pKa: 15.381865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.411058
• LogD (pH = 7.4): 1.4111239
• Log P: 1.4111247
• Molar Refractivity: 46.5935 cm^3
• Polarizability: 18.40795 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%