CAS RN: 1289585-18-7
(4-Methyl-benzyl)-(S)-pyrrolidin-3-yl-aMine 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.20260217 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1289585-18-7
- Purity/Analytical Methods: >99.0%
1289585-18-7 / (3S)-N-[(4-methylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
Basic Information
CAS
1289585-18-7
Multi CAS
No
Molecular Formula
C12H19ClN2
Molecular Weight
226.740000
Exact Mass
226.123676
SMILES
CC1=CC=C(C=C1)CN[C@H]2CCNC2.Cl
InChI
InChI=1S/C12H18N2.ClH/c1-10-2-4-11(5-3-10)8-14-12-6-7-13-9-12;/h2-5,12-14H,6-9H2,1H3;1H/t12-;/m0./s1
InChIKey
MOXMHTMAELLWEL-YDALLXLXSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.54
TPSA
24.06
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.87
Consensus LogP
1.8
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.78
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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