7-ethoxy-2-oxo-2H-chromene-3-carbonitrile

• ChemBase ID: 153805
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: CCOc1ccc2cc(c(=O)oc2c1)C#N
• Canonical SMILES: CCOc1ccc2c(c1)oc(=O)c(c2)C#N
• InChI: InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3
• InChIKey: YAFGHMIAFYQSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-2-oxo-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 7-ethoxy-2-oxochromene-3-carbonitrile
• Synonyms: 3-Cyano-7-ethoxycoumarin; 7-Ethoxy-2-oxo-2H-chroMene-3-carbonitrile

Database IDs

• CAS Number: 117620-77-6
• MDL Number: MFCD00467359
• PubChem SID: 162247944; 24724658; 24724435
• PubChem CID: 164045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7943549
• LogD (pH = 7.4): 1.7943549
• Log P: 1.7943549
• Molar Refractivity: 57.814 cm^3
• Polarizability: 21.75731 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Apperance: yellow to orange
• Fluorescence: λem 411 nm (+/- 4nm)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (at 254 nm, HPLC); ≥97% (HPLC); 97%
• Description: Light sensitive
• Empirical Formula (Hill Notation): C12H9NO3

DETAILS

Sigma Aldrich - C2612

Biochem/physiol Actions
Fluorescent probe useful in microsomal dealkylase studies. Typical drug-drug interactions resulting from enzyme inhibition.

Sigma Aldrich - UC455

Application
Fluorescent CYP1A1 &1A2 substrate.
Biochem/physiol Actions
Fluorescent probe useful in microsomal dealkylase studies. Typical drug-drug interactions resulting from enzyme inhibition.