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CAS 1426530-29-1 benzyl 2,4-bis(benzyloxy)-6-chloro-5-ethylnicotinate molecular structure lightbox
CAS RN: 1426530-29-1

benzyl 2,4-bis(benzyloxy)-6-chloro-5-ethylnicotinate

  • Product code: SSC-053460
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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: 0.25g
  • Available purity: ＞97%
  • 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 1426530-29-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

1426530-29-1 / benzyl 6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate

Standard CAS: 1426530-29-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1426530-29-1
Multi CAS
No
Molecular Formula
C29H26ClNO4
Molecular Weight
488.000000
Exact Mass
487.155036
SMILES
CCC1=C(C(=C(N=C1Cl)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C29H26ClNO4/c1-2-24-26(33-18-21-12-6-3-7-13-21)25(29(32)35-20-23-16-10-5-11-17-23)28(31-27(24)30)34-19-22-14-8-4-9-15-22/h3-17H,2,18-20H2,1H3
InChIKey
IINBAFXWKBIVKR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
10
H-bond acceptors
5
Molar refractivity
135.73
TPSA
57.65

LogP / Solubility

WLOGP
6.81
MLOGP
6.03
XLogP3
7.2
Consensus LogP
6.68
Log S (ESOL)
-7
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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