CAS RN: 72653-14-6
4-ACETYL-4-(ETHOXYCARBONYL)HEPTANEDIOIC ACID
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-182153
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
72653-14-6 / 4-acetyl-4-ethoxycarbonylheptanedioic acid
Basic Information
CAS
72653-14-6
Multi CAS
No
Molecular Formula
C12H18O7
Molecular Weight
274.270000
Exact Mass
274.105253
InChI
InChI=1S/C12H18O7/c1-3-19-11(18)12(8(2)13,6-4-9(14)15)7-5-10(16)17/h3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
OYYWSHUPASUUHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.67
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63.49
TPSA
117.97
LogP / Solubility
WLOGP
0.85
MLOGP
0.76
XLogP3
-0.1
Consensus LogP
0.5
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-3.79
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 72666-09-2 4,4,5,5-TETRAMETHYL-2-TRIMETHYLSILOXY-[1,3,2]-DIOXAPHOSPHOLANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/72666-09-2.gif)
