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CAS 480438-94-6 7-(4-TRIFLUOROMETHYL)COUMARIN ACRYLAMID& molecular structure lightbox
CAS RN: 480438-94-6

7-(4-TRIFLUOROMETHYL)COUMARIN ACRYLAMID&

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260425 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS480438-94-6
  • Purity/Analytical Methods: >99.0%
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480438-94-6 / N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide

Standard CAS: 480438-94-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
480438-94-6
Multi CAS
Yes
Molecular Formula
C13F3H8NO3
Molecular Weight
283.200000
Exact Mass
283.045628
InChI
InChI=1S/C13H8F3NO3/c1-2-11(18)17-7-3-4-8-9(13(14,15)16)6-12(19)20-10(8)5-7/h2-6H,1H2,(H,17,18)
InChIKey
WJZFVBAYCVHWRE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.31
TPSA
59.31

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
2.5
Consensus LogP
2.68
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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