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

• ChemBase ID: 292832
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: N#Cc1c[nH]c2c1cncc2
• Canonical SMILES: N#Cc1c[nH]c2c1cncc2
• InChI: InChI=1S/C8H5N3/c9-3-6-4-11-8-1-2-10-5-7(6)8/h1-2,4-5,11H
• InChIKey: CPPNWRGCFHESRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260385-57-6
• PubChem SID: 180678363
• PubChem CID: 68858161

CALCULATED PROPERTIES

• Acid pKa: 12.149966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04595039
• LogD (pH = 7.4): 0.6582088
• Log P: 0.7104316
• Molar Refractivity: 40.7092 cm^3
• Polarizability: 16.499348 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%