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

• ChemBase ID: 288867
• Molecular Formular: C8H4ClN3
• Molecular Mass: 177.59046
• Monoisotopic Mass: 177.00937482
• SMILES: N#Cc1c[nH]c2nccc(Cl)c12
• Canonical SMILES: N#Cc1c[nH]c2c1c(Cl)ccn2
• InChI: InChI=1S/C8H4ClN3/c9-6-1-2-11-8-7(6)5(3-10)4-12-8/h1-2,4H,(H,11,12)
• InChIKey: XQAJHQBDIDWDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• Synonyms: 4-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

Database IDs

• CAS Number: 920965-87-3
• PubChem SID: 180674398
• PubChem CID: 45790300

CALCULATED PROPERTIES

• Acid pKa: 12.124937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6819012
• LogD (pH = 7.4): 1.68193
• Log P: 1.6819383
• Molar Refractivity: 45.4666 cm^3
• Polarizability: 17.703617 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%