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CAS 40759-64-6 Nickel, [(1,2,5,6-η)-1,5-cyclooctadiene][(2,3,5,6-η)-2,3,5,6-tetramethyl-2,5-cyclohexadiene-1,4-dione]- molecular structure lightbox
CAS RN: 40759-64-6

Nickel, [(1,2,5,6-η)-1,5-cyclooctadiene][(2,3,5,6-η)-2,3,5,6-tetramethyl-2,5-cyclohexadiene-1,4-dione]-

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250206 10g In stock Shanghai Inquiry
Batchno.20250605 1g In stock Shanghai Inquiry
Batchno.20250312 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250605 5g In stock Shanghai Inquiry
  • Product code: SSC-149094
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >98%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 40759-64-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >98% 1 In Stock Beijing Inquiry
0.25g >98% 1 In Stock Shenzhen Inquiry
1g >98% 1 In Stock Beijing Inquiry
5g >98% 0 Out of Stock Hong Kong Inquiry

40759-64-6 / cycloocta-1,5-diyne;nickel;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione

Standard CAS: 40759-64-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40759-64-6
Multi CAS
Yes
Molecular Formula
C18H20INO2
Molecular Weight
327.000000
Exact Mass
326.081672
InChI
InChI=1S/C10H12O2.C8H12.Ni/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-2-4-6-8-7-5-3-1;/h1-4H3;1-2,7-8H,3-6H2;/b;2-1-,8-7-;
InChIKey
KMQIRZWEKVPSAZ-GHDUESPLSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.44
H-bond acceptors
2
Molar refractivity
80.78
TPSA
34.14

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.38
Consensus LogP
3.25
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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