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

• ChemBase ID: 23818
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(cnc2c(c1)ccn2C)O
• Canonical SMILES: Oc1cnc2c(c1)ccn2C
• InChI: InChI=1S/C8H8N2O/c1-10-3-2-6-4-7(11)5-9-8(6)10/h2-5,11H,1H3
• InChIKey: KZIKASUARYIORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 737003-45-1
• MDL Number: MFCD08741543
• PubChem SID: 160987125
• PubChem CID: 11275095

CALCULATED PROPERTIES

• Acid pKa: 10.400767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.125779
• LogD (pH = 7.4): 1.1412724
• Log P: 1.1419082
• Molar Refractivity: 41.8178 cm^3
• Polarizability: 16.337532 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137.5-137.9°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

Sigma Aldrich - ADE000927

Other Notes
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