CAS RN: 58-54-8
Ethacrynic acid
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS58-54-8
- Purity/Analytical Methods: >99.0%
58-54-8 / 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
Basic Information
CAS
58-54-8
Multi CAS
No
Molecular Formula
C13H12CL2O4
Molecular Weight
303.130000
Exact Mass
302.011264
InChI
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKey
AVOLMBLBETYQHX-UHFFFAOYSA-N
Physical Properties
Melting Point
252 °F (NTP, 1992)
118.5-120.5
121-122 °C
122.5 °C
Physical Description
Ethacrynic acid is a white solid. (NTP, 1992)
Solid
Appearance
Crystals
White, or practically white, crystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.35
TPSA
63.6
LogP / Solubility
WLOGP
3.61
MLOGP
3.19
XLogP3
3.8
Consensus LogP
3.53
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 58-82-2
- Product Code: starshine_CAS58-82-2
- Purity/Analytical method: >99.0%
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