1H-pyrrolo[2,3-b]pyridin-6-ylmethanol

• ChemBase ID: 65677
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1c(nc2c(c1)cc[nH]2)CO
• Canonical SMILES: OCc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C8H8N2O/c11-5-7-2-1-6-3-4-9-8(6)10-7/h1-4,11H,5H2,(H,9,10)
• InChIKey: WZWXRUHUQUXICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-6-ylmethanol
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-6-ylmethanol
• Synonyms: (1H-Pyrrolo[2,3-b]pyridin-6-yl)methanol

Database IDs

• CAS Number: 1263413-97-3
• MDL Number: MFCD20486733
• PubChem SID: 162031416
• PubChem CID: 57415681

CALCULATED PROPERTIES

• Acid pKa: 14.284257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5161234
• LogD (pH = 7.4): 0.53566426
• Log P: 0.53591955
• Molar Refractivity: 41.2339 cm^3
• Polarizability: 16.429684 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false