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CAS 5794-62-7 Mesalazine Impurity 23 molecular structure lightbox
CAS RN: 5794-62-7

Mesalazine Impurity 23

  • Product code: SSC-166131
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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 5794-62-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

5794-62-7 / 3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid

Standard CAS: 5794-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5794-62-7
Multi CAS
No
Molecular Formula
C7H4O4
Molecular Weight
152.100000
Exact Mass
152.010959
InChI
InChI=1S/C7H4O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey
DFAUCRRGILHLPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.87
TPSA
71.44

LogP / Solubility

WLOGP
-0.29
MLOGP
-0.26
XLogP3
0.3
Consensus LogP
-0.08
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-0.59
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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