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CAS 66487-95-4 Dimethyl fumarate d6 molecular structure lightbox
CAS RN: 66487-95-4

Dimethyl fumarate d6

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250602 1mg In stock Shanghai Inquiry
Batchno.20260608 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS66487-95-4
  • Purity/Analytical Methods: >99.0%
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66487-95-4 / bis(trideuteriomethyl) (E)-but-2-enedioate

Standard CAS: 66487-95-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66487-95-4
Multi CAS
Yes
Molecular Formula
C6H8O4
Molecular Weight
150.160000
Exact Mass
150.079919
InChI
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+/i1D3,2D3
InChIKey
LDCRTTXIJACKKU-XDMLVRQJSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
33.17
TPSA
52.6

LogP / Solubility

WLOGP
-0.11
MLOGP
-0.1
XLogP3
0.7
Consensus LogP
0.16
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68

Drug-likeness / Medicinal Chemistry

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

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