CAS RN: 494211-79-9
3-Dehydroquinic acid potassium salt, (1R,3R,4S)-1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid potassium salt
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250227 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS494211-79-9
- Purity/Analytical Methods: >99.0%
494211-79-9 / potassium (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylate
Basic Information
CAS
494211-79-9
Multi CAS
Yes
Molecular Formula
C7H9KO6
Molecular Weight
228.240000
Exact Mass
228.003619
InChI
InChI=1S/C7H10O6.K/c8-3-1-7(13,6(11)12)2-4(9)5(3)10;/h3,5,8,10,13H,1-2H2,(H,11,12);/q;+1/p-1/t3-,5+,7-;/m1./s1
InChIKey
XOXNBNMEMILWBJ-HOMRGJANSA-M
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
36.21
TPSA
117.89
LogP / Solubility
WLOGP
-6.44
MLOGP
-5.67
XLogP3
-6.44
Consensus LogP
-6.18
Log S (ESOL)
2.87
Class (ESOL)
Highly soluble
Log S (Ali)
3.22
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.08
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)
-8.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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