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

• ChemBase ID: 44949
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: c1(cnc2c(c1)oc(c2)C=O)Br
• Canonical SMILES: O=Cc1cc2c(o1)cc(cn2)Br
• InChI: InChI=1S/C8H4BrNO2/c9-5-1-8-7(10-3-5)2-6(4-11)12-8/h1-4H
• InChIKey: GKQNDTWNODMNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171920-28-7
• MDL Number: MFCD12401658
• PubChem SID: 162049712
• PubChem CID: 46737914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7017918
• LogD (pH = 7.4): 1.7018031
• Log P: 1.7018032
• Molar Refractivity: 46.4545 cm^3
• Polarizability: 18.578882 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H4BrNO2

DETAILS

Sigma Aldrich - ADE001151

Other Notes
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