CAS RN: 1956309-30-0
trans-1-Benzyl-4-(p-tolyl)pyrrolidine-3-carboxylic acid 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.20251013 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB902069
1956309-30-0 / (3R,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
Basic Information
CAS
1956309-30-0
Multi CAS
No
Molecular Formula
C19H22ClNO2
Molecular Weight
331.800000
Exact Mass
331.133907
SMILES
CC1=CC=C(C=C1)[C@H]2CN(C[C@@H]2C(=O)O)CC3=CC=CC=C3.Cl
InChI
InChI=1S/C19H21NO2.ClH/c1-14-7-9-16(10-8-14)17-12-20(13-18(17)19(21)22)11-15-5-3-2-4-6-15;/h2-10,17-18H,11-13H2,1H3,(H,21,22);1H/t17-,18+;/m1./s1
InChIKey
SDUOBCQOWMQFLQ-URBRKQAFSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
94.01
TPSA
40.54
LogP / Solubility
WLOGP
3.72
MLOGP
3.29
XLogP3
3.72
Consensus LogP
3.58
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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