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

• ChemBase ID: 292829
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: N#Cc1c[nH]c2c1nccc2
• Canonical SMILES: N#Cc1c[nH]c2c1nccc2
• InChI: InChI=1S/C8H5N3/c9-4-6-5-11-7-2-1-3-10-8(6)7/h1-3,5,11H
• InChIKey: XURZLRKJXZOAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-62-8
• PubChem SID: 180678360
• PubChem CID: 66734275

CALCULATED PROPERTIES

• Acid pKa: 12.085158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0951924
• LogD (pH = 7.4): 1.0962595
• Log P: 1.0962819
• Molar Refractivity: 40.3372 cm^3
• Polarizability: 16.508213 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%