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

• ChemBase ID: 22301
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C(O)c1cc2c(nc1)[nH]cc2
• Canonical SMILES: OCc1cc2cc[nH]c2nc1
• InChI: InChI=1S/C8H8N2O/c11-5-6-3-7-1-2-9-8(7)10-4-6/h1-4,11H,5H2,(H,9,10)
• InChIKey: HECHZAPQJASYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-5-ylmethanol
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-5-ylmethanol
• Synonyms: (1H-Pyrrolo[2,3-b]pyridin-5-yl)-methanol; (1H-Pyrrolo[2,3-b]pyridin-5-yl)-methanol

Database IDs

• CAS Number: 849067-97-6
• MDL Number: MFCD08457786
• PubChem SID: 160985608
• PubChem CID: 22832050

CALCULATED PROPERTIES

• Acid pKa: 14.737356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4391794
• LogD (pH = 7.4): 0.4542514
• Log P: 0.45444766
• Molar Refractivity: 41.7561 cm^3
• Polarizability: 16.428946 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

Sigma Aldrich - ADE000893

Other Notes
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