CAS RN: 16269-13-9
1-ADAMANTANEACETONITRILE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250604 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS16269-13-9
- Purity/Analytical Methods: >99.0%
16269-13-9 / 2-(1-adamantyl)acetonitrile
Basic Information
CAS
16269-13-9
Multi CAS
No
Molecular Formula
C12H17N
Molecular Weight
175.270000
Exact Mass
175.136100
SMILES
C1C2CC3CC1CC(C2)(C3)CC#N
InChI
InChI=1S/C12H17N/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1,3-8H2
InChIKey
DXQVPXCZIRQITG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.84
TPSA
23.79
LogP / Solubility
WLOGP
3.12
MLOGP
2.74
XLogP3
3.4
Consensus LogP
3.09
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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