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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
7283-69-4 / bis(2-methylpropyl) but-2-enedioate
Basic Information
CAS
7283-69-4
Multi CAS
Yes
Molecular Formula
C12H20O4
Molecular Weight
228.280000
Exact Mass
228.136159
InChI
InChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3
InChIKey
RSRICHZMFPHXLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
60.73
TPSA
52.6
LogP / Solubility
WLOGP
1.94
MLOGP
1.71
XLogP3
2.9
Consensus LogP
2.18
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-2.73
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
