CAS RN: 1245649-28-8
(S)-2-(3,5-dimethylphenyl)pyrrolidine hydrochloride
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.20250914 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1245649-28-8
- Purity/Analytical Methods: >99.0%
1245649-28-8 / (2S)-2-(3,5-dimethylphenyl)pyrrolidine;hydrochloride
Basic Information
CAS
1245649-28-8
Multi CAS
No
Molecular Formula
C12H18ClN
Molecular Weight
211.730000
Exact Mass
211.112777
SMILES
CC1=CC(=CC(=C1)[C@@H]2CCCN2)C.Cl
InChI
InChI=1S/C12H17N.ClH/c1-9-6-10(2)8-11(7-9)12-4-3-5-13-12;/h6-8,12-13H,3-5H2,1-2H3;1H/t12-;/m0./s1
InChIKey
QPEZQRMAVIUWJM-YDALLXLXSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.14
TPSA
12.03
LogP / Solubility
WLOGP
3.15
MLOGP
2.77
XLogP3
3.15
Consensus LogP
3.02
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-1.78
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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