2-hydroxy-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

• ChemBase ID: 260021
• Molecular Formular: C8H5N3O
• Molecular Mass: 159.1448
• Monoisotopic Mass: 159.0432618
• SMILES: c1(c([nH]c2c1nccc2)O)C#N
• Canonical SMILES: N#Cc1c(O)[nH]c2c1nccc2
• InChI: InChI=1S/C8H5N3O/c9-4-5-7-6(11-8(5)12)2-1-3-10-7/h1-3,11-12H
• InChIKey: METOCGOPVSIXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• Synonyms: 2-hydroxy-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

Database IDs

• CAS Number: 32501-04-5
• MDL Number: MFCD11877951
• PubChem SID: 164315931
• PubChem CID: 44303099

CALCULATED PROPERTIES

• Acid pKa: 6.868664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.86391133
• LogD (pH = 7.4): 0.25955698
• Log P: 0.8820076
• Molar Refractivity: 41.5714 cm^3
• Polarizability: 17.092655 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.175

Product Information

• Purity: 95%