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: 25ml
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 25ml | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
81749-14-6 / diethyl 2,2-bis(2-methylpropyl)propanedioate
Basic Information
CAS
81749-14-6
Multi CAS
No
Molecular Formula
C15H28O4
Molecular Weight
272.380000
Exact Mass
272.198759
InChI
InChI=1S/C15H28O4/c1-7-18-13(16)15(9-11(3)4,10-12(5)6)14(17)19-8-2/h11-12H,7-10H2,1-6H3
InChIKey
NIXFNZVGGMZGPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.87
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
74.61
TPSA
52.6
LogP / Solubility
WLOGP
3.19
MLOGP
2.82
XLogP3
4.1
Consensus LogP
3.37
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly 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)
-2.12
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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