CAS RN: 1965314-51-5
(R)-(Pyrrolidin-3-yloxy)-acetic acid methyl ester tosylate
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.20251006 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1965314-51-5
- Purity/Analytical Methods: >99.0%
1965314-51-5 / 4-methylbenzenesulfonic acid;methyl 2-[(3R)-pyrrolidin-3-yl]oxyacetate
Basic Information
CAS
1965314-51-5
Multi CAS
No
Molecular Formula
C14H21NO6S
Molecular Weight
331.390000
Exact Mass
331.108959
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.COC(=O)CO[C@@H]1CCNC1
InChI
InChI=1S/C7H13NO3.C7H8O3S/c1-10-7(9)5-11-6-2-3-8-4-6;1-6-2-4-7(5-3-6)11(8,9)10/h6,8H,2-5H2,1H3;2-5H,1H3,(H,8,9,10)/t6-;/m1./s1
InChIKey
ZKXKMXGRLDZZJZ-FYZOBXCZSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
80.24
TPSA
101.93
LogP / Solubility
WLOGP
0.78
MLOGP
0.7
XLogP3
0.78
Consensus LogP
0.75
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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