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CAS 354561-77-6 (E)-4-((2-((2-isonicotinoylhydrazono)Methyl)phenoxy)Methyl)benzoic acid molecular structure lightbox
CAS RN: 354561-77-6

(E)-4-((2-((2-isonicotinoylhydrazono)Methyl)phenoxy)Methyl)benzoic acid

  • Product code: SSC-142463
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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: ＞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 354561-77-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

354561-77-6 / 4-[[2-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid

Standard CAS: 354561-77-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
354561-77-6
Multi CAS
Yes
Molecular Formula
C21H17N3O4
Molecular Weight
375.400000
Exact Mass
375.121906
InChI
InChI=1S/C21H17N3O4/c25-20(16-9-11-22-12-10-16)24-23-13-18-3-1-2-4-19(18)28-14-15-5-7-17(8-6-15)21(26)27/h1-13H,14H2,(H,24,25)(H,26,27)/b23-13+
InChIKey
IDNLLMLUHJTAFR-YDZHTSKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
103.47
TPSA
100.88

LogP / Solubility

WLOGP
3.12
MLOGP
2.77
XLogP3
2.8
Consensus LogP
2.9
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

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)
-2.79

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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