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CAS 2138811-33-1 3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl) -6-methylpyridine-3,5-dicarboxylate fumarate molecular structure lightbox
CAS RN: 2138811-33-1

3-ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl) -6-methylpyridine-3,5-dicarboxylate fumarate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260121 50mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-102546
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2138811-33-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2138811-33-1 / (E)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate

Standard CAS: 2138811-33-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2138811-33-1
Multi CAS
No
Molecular Formula
C24H27ClN2O9
Molecular Weight
522.900000
Exact Mass
522.140508
SMILES
CCOC(=O)C1=C(C(=C(N=C1COCCN)C)C(=O)OC)C2=CC=CC=C2Cl.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C20H23ClN2O5.C4H4O4/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;5-3(6)1-2-4(7)8/h5-8H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
BWAQLJHPVPAANJ-WLHGVMLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
3
Molar refractivity
129.84
TPSA
175.34

LogP / Solubility

WLOGP
2.86
MLOGP
2.56
XLogP3
2.86
Consensus LogP
2.76
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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