6-bromofuro[3,2-b]pyridine-2-carbonitrile

• ChemBase ID: 50652
• Molecular Formular: C8H3BrN2O
• Molecular Mass: 223.02622
• Monoisotopic Mass: 221.94287473
• SMILES: c1(cnc2c(c1)oc(c2)C#N)Br
• Canonical SMILES: N#Cc1cc2c(o1)cc(cn2)Br
• InChI: InChI=1S/C8H3BrN2O/c9-5-1-8-7(11-4-5)2-6(3-10)12-8/h1-2,4H
• InChIKey: DCCFLNQLIYYNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromofuro[3,2-b]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-bromofuro[3,2-b]pyridine-2-carbonitrile
• Synonyms: 6-Bromofuro[3,2-b]pyridine-2-carbonitrile; 6-Bromofuro[3,2-b]pyridine-2-carbonitrile

Database IDs

• CAS Number: 1203498-94-5
• MDL Number: MFCD13563100
• PubChem SID: 162055415
• PubChem CID: 46318202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8453964
• LogD (pH = 7.4): 1.845397
• Log P: 1.845397
• Molar Refractivity: 45.5921 cm^3
• Polarizability: 18.48594 Å^3
• Polar Surface Area: 49.82 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): C8H3BrN2O

DETAILS

Sigma Aldrich - ADE001185

Other Notes
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