CAS RN: 6588-68-7
3,5-DiMethyl-1-nitroadaMantane
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.20250715 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS6588-68-7
- Purity/Analytical Methods: >99.0%
6588-68-7 / 1,3-dimethyl-5-nitroadamantane
Basic Information
CAS
6588-68-7
Multi CAS
Yes
Molecular Formula
C12H19NO2
Molecular Weight
209.280000
Exact Mass
209.141579
InChI
InChI=1S/C12H19NO2/c1-10-3-9-4-11(2,6-10)8-12(5-9,7-10)13(14)15/h9H,3-8H2,1-2H3
InChIKey
FUZZFPVZJGQAKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.13
TPSA
43.14
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
3.5
Consensus LogP
3.05
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-1.86
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
7
