CAS RN: 1049727-94-7
(3S,4R)-4-(o-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.20250519 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINS900500
1049727-94-7 / (3S,4R)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
(3S,4R)-4-(o-tolyl)Pyrrolidine-3-carboxylic acid hydrochloride | (3S,4R)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride | (+/-)-trans-4-(2-Methyl-phenyl)-pyrrolidine-3-carboxylic acid-HCl
Basic Information
CAS
1049727-94-7
Multi CAS
Yes
Molecular Formula
C12H16ClNO2
Molecular Weight
241.710000
Exact Mass
241.086956
SMILES
CC1=CC=CC=C1[C@@H]2CNC[C@H]2C(=O)O.Cl
InChI
InChI=1S/C12H15NO2.ClH/c1-8-4-2-3-5-9(8)10-6-13-7-11(10)12(14)15;/h2-5,10-11,13H,6-7H2,1H3,(H,14,15);1H/t10-,11+;/m0./s1
InChIKey
SZHUXHHHBXYABK-VZXYPILPSA-N
Synonyms
(3S,4R)-4-(o-tolyl)Pyrrolidine-3-carboxylic acid hydrochloride
(3S,4R)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
(+/-)-trans-4-(2-Methyl-phenyl)-pyrrolidine-3-carboxylic acid-HCl
(3S,4R)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid hydrochloride
MFCD06659268
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.16
TPSA
49.33
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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