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CAS 854689-07-9 4-Hydrazinobenzenesulfonic Acid Hemihydrate molecular structure lightbox
CAS RN: 854689-07-9

4-Hydrazinobenzenesulfonic Acid Hemihydrate

  • Product code: SSC-193870
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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: 5g
  • 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 854689-07-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

854689-07-9 / bis(4-hydrazinylbenzenesulfonic acid);hydrate

Standard CAS: 854689-07-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
854689-07-9
Multi CAS
Yes
Molecular Formula
C12H18N4O7S2
Molecular Weight
394.400000
Exact Mass
394.061691
InChI
InChI=1S/2C6H8N2O3S.H2O/c2*7-8-5-1-3-6(4-2-5)12(9,10)11;/h2*1-4,8H,7H2,(H,9,10,11);1H2
InChIKey
QDGWVKGXYCHAAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
6
Molar refractivity
91.75
TPSA
216.34

LogP / Solubility

WLOGP
-0.39
MLOGP
-0.32
XLogP3
-0.39
Consensus LogP
-0.37
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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