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CAS 13927-77-0 Nickel(II) Dibutyldithiocarbamate molecular structure lightbox
CAS RN: 13927-77-0

Nickel(II) Dibutyldithiocarbamate

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251204 100g In stock Shanghai Inquiry
Batchno.20260602 25g In stock Shanghai Inquiry
Batchno.20251230 500g In stock Shanghai Inquiry
  • Product code: ICTD1781
  • Purity/Analytical Methods: >97.0%(T)
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13927-77-0 / bis(N,N-dibutylcarbamodithioate);nickel(2+)

Standard CAS: 13927-77-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13927-77-0
Multi CAS
No
Molecular Formula
C18H36N2NiS4
Molecular Weight
467.500000
Exact Mass
466.111476
SMILES
CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2]
InChI
InChI=1S/2C9H19NS2.Ni/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2
InChIKey
HPOWMHUJHHIQGP-UHFFFAOYSA-L

Physical Properties

Melting Point
86 °C minimum
Density
1.26
Physical Description
Dark green solid; [Hawley] Flakes
Appearance
Dark green flakes
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.89
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
122.7
TPSA
6.48

LogP / Solubility

WLOGP
5.44
MLOGP
4.82
XLogP3
5.44
Consensus LogP
5.23
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H319 (54.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H351 (36.4%): Suspected of causing cancer [Warning Carcinogenicity] H413 (45.5%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] Not Classified H350: May cause cancer [Danger Carcinogenicity]
Precautionary Statement Codes
P203, P264+P265, P273, P280, P305+P351+P338, P318, P337+P317, P405, and P501 P203, P280, P318, P405, and P501

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