5-methoxy-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 23793
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(cnc2c(c1)cc[nH]2)OC
• Canonical SMILES: COc1cc2cc[nH]c2nc1
• InChI: InChI=1S/C8H8N2O/c1-11-7-4-6-2-3-9-8(6)10-5-7/h2-5H,1H3,(H,9,10)
• InChIKey: AFUFCCUQHGSNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-methoxy-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Methoxy-1H-pyrrolo[2,3-b]pyridine; 5-Methoxy-7-azaindole; 5-Methoxy-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 183208-36-8
• MDL Number: MFCD06659675
• PubChem SID: 160987100
• PubChem CID: 10307871

CALCULATED PROPERTIES

• Acid pKa: 15.872826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0560333
• LogD (pH = 7.4): 1.0640231
• Log P: 1.0641261
• Molar Refractivity: 41.4034 cm^3
• Polarizability: 16.491894 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

Sigma Aldrich - ADE000892

Other Notes
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