CAS RN: 220662-95-3
RJR-2403 (oxalate)
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.20250124 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS220662-95-3
- Purity/Analytical Methods: >99.0%
220662-95-3 / (E)-N-methyl-4-pyridin-3-ylbut-3-en-1-amine;oxalic acid
Basic Information
CAS
220662-95-3
Multi CAS
No
Molecular Formula
C12H16N2O4
Molecular Weight
252.270000
Exact Mass
252.111007
SMILES
CNCC/C=C/C1=CN=CC=C1.C(=O)(C(=O)O)O
InChI
InChI=1S/C10H14N2.C2H2O4/c1-11-7-3-2-5-10-6-4-8-12-9-10;3-1(4)2(5)6/h2,4-6,8-9,11H,3,7H2,1H3;(H,3,4)(H,5,6)/b5-2+;
InChIKey
WTIZFOAIQXMQHC-DPZBITMOSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
67.09
TPSA
99.52
LogP / Solubility
WLOGP
0.86
MLOGP
0.76
XLogP3
0.86
Consensus LogP
0.83
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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