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

• ChemBase ID: 51855
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: [nH]1c2c(c(c1)CO)cccn2
• Canonical SMILES: OCc1c[nH]c2c1cccn2
• InChI: InChI=1S/C8H8N2O/c11-5-6-4-10-8-7(6)2-1-3-9-8/h1-4,11H,5H2,(H,9,10)
• InChIKey: VWPSBHFXPGWHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1065100-83-5
• MDL Number: MFCD11054203
• PubChem SID: 162056618
• PubChem CID: 43156197

CALCULATED PROPERTIES

• Acid pKa: 14.77419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4367749
• LogD (pH = 7.4): 0.45421976
• Log P: 0.45444766
• Molar Refractivity: 41.7561 cm^3
• Polarizability: 16.42937 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%