3-(furan-2-carbonyl)quinoline-2-carbaldehyde

• ChemBase ID: 155897
• Molecular Formular: C15H9NO3
• Molecular Mass: 251.23686
• Monoisotopic Mass: 251.05824315
• SMILES: c1ccc2c(c1)cc(c(n2)C=O)C(=O)c1ccco1
• Canonical SMILES: O=Cc1nc2ccccc2cc1C(=O)c1ccco1
• InChI: InChI=1S/C15H9NO3/c17-9-13-11(15(18)14-6-3-7-19-14)8-10-4-1-2-5-12(10)16-13/h1-9H
• InChIKey: PNCHURHVMDRFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-carbonyl)quinoline-2-carbaldehyde
• IUPAC Traditional name: 3-(furan-2-carbonyl)quinoline-2-carbaldehyde
• Synonyms: 3-(2-Furoyl)quinoline-2-carboxaldehyde

Database IDs

• CAS Number: 126769-01-5
• MDL Number: MFCD03427748
• PubChem SID: 24850774; 162250035
• PubChem CID: 124404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.037459
• LogD (pH = 7.4): 3.0375445
• Log P: 3.0375457
• Molar Refractivity: 69.1445 cm^3
• Polarizability: 27.366621 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble
• Fluorescence: λex 486 nm; λem ~600 nm in 0.1 M sodium borate pH 9.0 (after derivatization with glycine)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C15H9NO3

DETAILS

Sigma Aldrich - 17884

Other Notes
Neutral fluorogenic probe for amines for the picomolar assay of proteins by capillary electrophoresis, CE1,2