![CAS 83249-01-8 3-phenylbicyclo[1.1.1]pentane-1-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/83249-01-8.gif)
CAS RN: 83249-01-8
3-phenylbicyclo[1.1.1]pentane-1-carbonitrile
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.20250709 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS83249-01-8
- Purity/Analytical Methods: >99.0%
83249-01-8 / 3-phenylbicyclo[1.1.1]pentane-1-carbonitrile
Basic Information
CAS
83249-01-8
Multi CAS
No
Molecular Formula
C12H11N
Molecular Weight
169.220000
Exact Mass
169.089149
InChI
InChI=1S/C12H11N/c13-9-11-6-12(7-11,8-11)10-4-2-1-3-5-10/h1-5H,6-8H2
InChIKey
MKXLZMSGWPUXMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.02
TPSA
23.79
LogP / Solubility
WLOGP
2.63
MLOGP
2.31
XLogP3
2.1
Consensus LogP
2.35
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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