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

• ChemBase ID: 23851
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(cnc2c(c1)[nH]cc2)CO
• Canonical SMILES: OCc1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H8N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-4,9,11H,5H2
• InChIKey: PHEOXCPRDIGDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015609-51-4
• MDL Number: MFCD09859116
• PubChem SID: 160987158
• PubChem CID: 24229266

CALCULATED PROPERTIES

• Acid pKa: 14.153067
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.43899816
• LogD (pH = 7.4): 0.47239137
• Log P: 0.47283593
• Molar Refractivity: 41.4315 cm^3
• Polarizability: 17.116274 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

Product Information

• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

Sigma Aldrich - ADE000963

Other Notes
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