CAS RN: 1610028-40-4
3-(3-Methoxyphenyl)pyrrolidine oxalate(2:1)
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.20251023 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1610028-40-4
- Purity/Analytical Methods: >99.0%
1610028-40-4 / bis(3-(3-methoxyphenyl)pyrrolidine);oxalic acid
Basic Information
CAS
1610028-40-4
Multi CAS
No
Molecular Formula
C24H32N2O6
Molecular Weight
444.500000
Exact Mass
444.226037
SMILES
COC1=CC=CC(=C1)C2CCNC2.COC1=CC=CC(=C1)C2CCNC2.C(=O)(C(=O)O)O
InChI
InChI=1S/2C11H15NO.C2H2O4/c2*1-13-11-4-2-3-9(7-11)10-5-6-12-8-10;3-1(4)2(5)6/h2*2-4,7,10,12H,5-6,8H2,1H3;(H,3,4)(H,5,6)
InChIKey
MRWSOQLXNPOIDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
121.72
TPSA
117.12
LogP / Solubility
WLOGP
2.7
MLOGP
2.41
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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