Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
72594-19-5 / 5-ethoxy-3-methyl-5-oxopentanoic acid
Basic Information
CAS
72594-19-5
Multi CAS
Yes
Molecular Formula
C8H14O4
Molecular Weight
174.190000
Exact Mass
174.089209
InChI
InChI=1S/C8H14O4/c1-3-12-8(11)5-6(2)4-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKey
KAOCDZQOVPLMID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.67
TPSA
63.6
LogP / Solubility
WLOGP
1.05
MLOGP
0.92
XLogP3
0.7
Consensus LogP
0.89
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately 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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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(1R)-10-CAMPHORSULFONAMIDE
- CAS RN: 72597-34-3
- Product Code: starshine_CAS72597-34-3
- Purity/Analytical method: >99.0%
