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CAS 331258-36-7 3-Ethyl 5-Methyl 4-(2-Chlorophenyl)-2-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethoxy]methyl]-6-methyl-3,5-pyridinedicarboxylate molecular structure lightbox
CAS RN: 331258-36-7

3-Ethyl 5-Methyl 4-(2-Chlorophenyl)-2-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethoxy]methyl]-6-methyl-3,5-pyridinedicarboxylate

  • Product code: SSC-139022
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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 331258-36-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

331258-36-7 / 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-6-methylpyridine-3,5-dicarboxylate

Standard CAS: 331258-36-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
331258-36-7
Multi CAS
No
Molecular Formula
C28H25CLN2O7
Molecular Weight
537.000000
Exact Mass
536.135029
InChI
InChI=1S/C28H25ClN2O7/c1-4-38-28(35)24-21(15-37-14-13-31-25(32)17-9-5-6-10-18(17)26(31)33)30-16(2)22(27(34)36-3)23(24)19-11-7-8-12-20(19)29/h5-12H,4,13-15H2,1-3H3
InChIKey
WGDCZCPVMXBVIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
8
Molar refractivity
138.18
TPSA
112.1

LogP / Solubility

WLOGP
4.49
MLOGP
3.99
XLogP3
3.9
Consensus LogP
4.13
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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