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

• ChemBase ID: 29730
• Molecular Formular: C8H4ClN3
• Molecular Mass: 177.59046
• Monoisotopic Mass: 177.00937482
• SMILES: c1(cnc2c(c1C#N)cc[nH]2)Cl
• Canonical SMILES: N#Cc1c(Cl)cnc2c1cc[nH]2
• InChI: InChI=1S/C8H4ClN3/c9-7-4-12-8-5(1-2-11-8)6(7)3-10/h1-2,4H,(H,11,12)
• InChIKey: QZZVPRNKVJBGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• IUPAC Traditional name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• Synonyms: 5-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile; 5-Chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

Database IDs

• CAS Number: 1021339-16-1
• MDL Number: MFCD09965883
• PubChem SID: 160993037
• PubChem CID: 26076411

CALCULATED PROPERTIES

• Acid pKa: 14.1842985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6819383
• LogD (pH = 7.4): 1.6819383
• Log P: 1.6819383
• Molar Refractivity: 45.4666 cm^3
• Polarizability: 17.710667 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H4ClN3

DETAILS

Sigma Aldrich - ADE000980

Other Notes
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