Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
591-64-0 / calcium bis(4-oxopentanoate)
Basic Information
CAS
591-64-0
Multi CAS
Yes
Molecular Formula
C10H14CAO6
Molecular Weight
270.290000
Exact Mass
270.041629
InChI
InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2
InChIKey
APKDPOQXVKRLEP-UHFFFAOYSA-L
Physical Properties
Physical Description
Dihydrate: Solid; [Merck Index] Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
55.6
TPSA
114.4
LogP / Solubility
WLOGP
-2.17
MLOGP
-1.9
XLogP3
-2.17
Consensus LogP
-2.08
Log S (ESOL)
0.25
Class (ESOL)
Highly soluble
Log S (Ali)
-0.21
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.34
Class (SILICOS-IT)
Very 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)
-5.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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