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CAS 52840-38-7 Coumarin 500 molecular structure lightbox
CAS RN: 52840-38-7

Coumarin 500

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260302 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS52840-38-7
  • Purity/Analytical Methods: >99.0%
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52840-38-7 / 7-(ethylamino)-4-(trifluoromethyl)chromen-2-one

Standard CAS: 52840-38-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
52840-38-7
Multi CAS
No
Molecular Formula
C12F3H10NO2
Molecular Weight
257.210000
Exact Mass
257.066363
InChI
InChI=1S/C12H10F3NO2/c1-2-16-7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6,16H,2H2,1H3
InChIKey
GZTMNDOZYLMFQE-UHFFFAOYSA-N

Physical Properties

Physical Description
Yellow crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.65
TPSA
42.24

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
3.1
Consensus LogP
3.07
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
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)
-1.99

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

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