CAS RN: 136164-66-4
E 3330
Product Availability
Choose a grade to view its available package options.
8 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250713 | 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250904 | 100mg | Out of stock | Inquiry | |
| Batchno.20250301 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260522 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20250710 | 250mg | Out of stock | Inquiry | |
| Batchno.20250928 | 25mg | Out of stock | Inquiry | |
| Batchno.20260515 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20260130 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS136164-66-4
- Purity/Analytical Methods: >99.0%
136164-66-4 / (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid
Basic Information
CAS
136164-66-4
Multi CAS
No
Molecular Formula
C21H30O6
Molecular Weight
378.500000
Exact Mass
378.204239
SMILES
CCCCCCCCC/C(=C\C1=C(C(=O)C(=C(C1=O)OC)OC)C)/C(=O)O
InChI
InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+
InChIKey
AALSSIXXBDPENJ-FYWRMAATSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
1
Molar refractivity
102.09
TPSA
89.9
LogP / Solubility
WLOGP
4.11
MLOGP
3.64
XLogP3
5.3
Consensus LogP
4.35
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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