[email protected]
CAS 115453-82-2 7-ETHOXY-4-(TRIFLUOROMETHYL)COUMARIN molecular structure lightbox
CAS RN: 115453-82-2

7-ETHOXY-4-(TRIFLUOROMETHYL)COUMARIN

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 5mg / 10mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS115453-82-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

115453-82-2 / 7-ethoxy-4-(trifluoromethyl)chromen-2-one

7-Ethoxy-4-trifluoromethylcoumarin | Etfc cpd | DTXSID40151106

Standard CAS: 115453-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115453-82-2
Multi CAS
No
Molecular Formula
C12H9F3O3
Molecular Weight
258.190000
Exact Mass
258.050379
SMILES
CCOC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
InChI
InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3
InChIKey
OLHOIERZAZMHGK-UHFFFAOYSA-N
Synonyms
7-Ethoxy-4-trifluoromethylcoumarin Etfc cpd DTXSID40151106 7-Ethoxy-4-(trifluoromethyl)-2H-1-benzypyran-2-one RefChem:106062

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
58.66
TPSA
39.44

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
3.1
Consensus LogP
3.05
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us