![CAS 2414962-06-2 3-Ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate Hydrochloride Salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2414962-06-2.gif)
CAS RN: 2414962-06-2
3-Ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate Hydrochloride Salt
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250426 | 50mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2414962-06-2
- Purity/Analytical Methods: >99.0%
2414962-06-2 / 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate;hydrochloride
Basic Information
CAS
2414962-06-2
Multi CAS
No
Molecular Formula
C20H24Cl2N2O5
Molecular Weight
443.300000
Exact Mass
442.106227
SMILES
CCOC(=O)C1=C(C(=C(N=C1COCCN)C)C(=O)OC)C2=CC=CC=C2Cl.Cl
InChI
InChI=1S/C20H23ClN2O5.ClH/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;/h5-8H,4,9-11,22H2,1-3H3;1H
InChIKey
CCEZKLGTVOWHOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
112.67
TPSA
100.74
LogP / Solubility
WLOGP
3.57
MLOGP
3.17
XLogP3
3.57
Consensus LogP
3.44
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89
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
2.5
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