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CAS 847654-16-4 [N-[α-[2-(Dibutylglycinamido)phenyl]benzylidene]glycinato]nickel molecular structure lightbox
CAS RN: 847654-16-4

[N-[α-[2-(Dibutylglycinamido)phenyl]benzylidene]glycinato]nickel

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260502 100mg In stock Shanghai Inquiry
  • Product code: SSC-192346
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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 847654-16-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

847654-16-4 / 2-[[[2-[[2-(dibutylamino)-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)

Standard CAS: 847654-16-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
847654-16-4
Multi CAS
Yes
Molecular Formula
C25H31IN4O3
Molecular Weight
480.200000
Exact Mass
479.171884
InChI
InChI=1S/C25H33N3O3.Ni/c1-3-5-16-28(17-6-4-2)19-23(29)27-22-15-11-10-14-21(22)25(26-18-24(30)31)20-12-8-7-9-13-20;/h7-15H,3-6,16-19H2,1-2H3,(H,27,29)(H,30,31);/q;+2/p-2
InChIKey
KZZGXIZCIUYKSB-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
13
H-bond acceptors
6
Molar refractivity
121.75
TPSA
91.15

LogP / Solubility

WLOGP
2.56
MLOGP
2.29
XLogP3
2.56
Consensus LogP
2.47
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble

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)
-3.83

Drug-likeness / Medicinal Chemistry

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

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