CAS RN: 2411590-79-7
(S)-4-(PYRROLIDIN-2-YL)BENZONITRILE HYDROCHLORIDE
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.20260630 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2411590-79-7
- Purity/Analytical Methods: >99.0%
2411590-79-7 / 4-pyrrolidin-2-ylbenzonitrile;hydrochloride
Basic Information
CAS
2411590-79-7
Multi CAS
No
Molecular Formula
C11H13ClN2
Molecular Weight
208.690000
Exact Mass
208.076726
SMILES
C1CC(NC1)C2=CC=C(C=C2)C#N.Cl
InChI
InChI=1S/C11H12N2.ClH/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11;/h3-6,11,13H,1-2,7H2;1H/t11-;/m0./s1
InChIKey
BYDYEWOFVBQCFS-MERQFXBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.38
TPSA
35.82
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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