CAS RN: 64039-28-7
Sodium Dehydroacetate Monohydrate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTD0040
- Purity/Analytical Methods: >98.0%(T)(HPLC)
64039-28-7 / sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate
Basic Information
CAS
64039-28-7
Multi CAS
Yes
Molecular Formula
C8H9NAO5
Molecular Weight
208.140000
Exact Mass
208.034768
InChI
InChI=1S/C8H7O4.Na.H2O/c1-4-3-6(10)7(5(2)9)8(11)12-4;;/h3H,1-2H3;;1H2/q-1;+1;
InChIKey
AFIQQQWSAQPUQO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.2
TPSA
95.85
LogP / Solubility
WLOGP
-3.59
MLOGP
-3.16
XLogP3
-3.59
Consensus LogP
-3.45
Log S (ESOL)
0.88
Class (ESOL)
Highly soluble
Log S (Ali)
1.33
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.85
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)
-6.54
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
Customers Also Viewed
-
-
-
-
-
-
2-Bromo-4′-nitroacetophenone
- CAS RN: 99-81-0
- Product Code: ICTN0473
- Purity/Analytical method: >98.0%(GC)
