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CAS 39819-65-3 Nickel(II) Benzenesulfonate Hexahydrate molecular structure lightbox
CAS RN: 39819-65-3

Nickel(II) Benzenesulfonate Hexahydrate

  • Product code: SSC-147574
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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: 25g
  • 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 39819-65-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

39819-65-3 / benzenesulfonate;nickel(2+)

Standard CAS: 39819-65-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39819-65-3
Multi CAS
Yes
Molecular Formula
C12H10INO6S2
Molecular Weight
373.000000
Exact Mass
371.927222
InChI
InChI=1S/2C6H6O3S.Ni/c2*7-10(8,9)6-4-2-1-3-5-6;/h2*1-5H,(H,7,8,9);/q;;+2/p-2
InChIKey
IBVWKDVFDAWRFU-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
68.81
TPSA
114.4

LogP / Solubility

WLOGP
1.18
MLOGP
1.06
XLogP3
1.18
Consensus LogP
1.14
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.16

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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