1H-pyrrolo[2,3-b]pyridin-5-ol

• ChemBase ID: 21396
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c12c(cc(cn1)O)cc[nH]2
• Canonical SMILES: Oc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C7H6N2O/c10-6-3-5-1-2-8-7(5)9-4-6/h1-4,10H,(H,8,9)
• InChIKey: VUQZKLXKFUBWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-5-ol
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-5-ol
• Synonyms: 1H-Pyrrolo[2,3-b]pyridin-5-ol; 1H-Pyrrolo[2,3-b]pyridin-5-ol

Database IDs

• CAS Number: 98549-88-3
• MDL Number: MFCD08272242
• PubChem SID: 160984703
• PubChem CID: 22030722

CALCULATED PROPERTIES

• Acid pKa: 10.430922
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8956053
• LogD (pH = 7.4): 0.91753834
• Log P: 0.91823214
• Molar Refractivity: 36.9211 cm^3
• Polarizability: 14.576174 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H6N2O

DETAILS

Sigma Aldrich - ADE000886

Other Notes
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