CAS RN: 7704-73-6
Monosodium fumarate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS7704-73-6
- Purity/Analytical Methods: >99.0%
7704-73-6 / sodium 4-hydroxy-4-oxobut-2-enoate
Basic Information
CAS
7704-73-6
Multi CAS
Yes
Molecular Formula
C4H3NAO4
Molecular Weight
138.050000
Exact Mass
137.992903
InChI
InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1+;
InChIKey
VRVKOZSIJXBAJG-TYYBGVCCSA-M
Computed Properties
Structural Parameters
Heavy atom count
9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
21.78
TPSA
77.43
LogP / Solubility
WLOGP
-4.62
MLOGP
-4.07
XLogP3
-4.62
Consensus LogP
-4.44
Log S (ESOL)
2.35
Class (ESOL)
Highly soluble
Log S (Ali)
2.64
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.04
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.84
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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