CAS RN: 827342-36-9
INDEX NAME NOT YET ASSIGNED
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250207 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS827342-36-9
- Purity/Analytical Methods: >99.0%
827342-36-9 / 9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
Basic Information
CAS
827342-36-9
Multi CAS
No
Molecular Formula
C14H15NO2
Molecular Weight
229.270000
Exact Mass
229.110279
InChI
InChI=1S/C14H15NO2/c1-8-7-14(2,3)15-11-9(8)5-4-6-10(11)12(16)13(15)17/h4-6,8H,7H2,1-3H3
InChIKey
YKDZCUAXADGLRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
H-bond acceptors
2
Molar refractivity
65.37
TPSA
37.38
LogP / Solubility
WLOGP
2.5
MLOGP
2.21
XLogP3
2.2
Consensus LogP
2.3
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.34
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
2
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