CAS RN: 2109404-02-4
4-((2R)PYRROLIDIN-2-YL)BENZENECARBONITRILE HCl
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.20260422 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2109404-02-4
- Purity/Analytical Methods: >99.0%
2109404-02-4 / 4-[(2R)-pyrrolidin-2-yl]benzonitrile;hydrochloride
Basic Information
CAS
2109404-02-4
Multi CAS
No
Molecular Formula
C11H13ClN2
Molecular Weight
208.690000
Exact Mass
208.076726
SMILES
C1C[C@@H](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-;/m1./s1
InChIKey
BYDYEWOFVBQCFS-RFVHGSKJSA-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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