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CAS 10442-39-4 TETRABUTYLAMMONIUM CYANIDE molecular structure lightbox
CAS RN: 10442-39-4

TETRABUTYLAMMONIUM CYANIDE

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6 package records6 with current stock3 grade groups
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Batchno.20260106 1g In stock Inquiry
Batchno.20251209 250mg In stock Inquiry
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Batchno.20260303 250mg In stock Shanghai Inquiry
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Batchno.20260614 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Guangdong, Chongqing Inquiry
  • Product code: starshine_CAS10442-39-4
  • Purity/Analytical Methods: >99.0%
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10442-39-4 / tetrabutylazanium cyanide

Tetrabutylammonium cyanide | DTXSID9065077 | RefChem:188408

Standard CAS: 10442-39-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
10442-39-4
Multi CAS
Yes
Molecular Formula
C17H36N2
Molecular Weight
268.500000
Exact Mass
268.287849
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.[C-]#N
InChI
InChI=1S/C16H36N.CN/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2/h5-16H2,1-4H3;/q+1;-1
InChIKey
KRRBFUJMQBDDPR-UHFFFAOYSA-N
Synonyms
Tetrabutylammonium cyanide DTXSID9065077 RefChem:188408 DTXCID9032878 233-926-0

Physical Properties

Physical Description
Slightly beige crystalline solid; Soluble in water
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.94
Rotatable bonds
12
H-bond acceptors
1
Molar refractivity
84.33
TPSA
23.79

LogP / Solubility

WLOGP
5.1
MLOGP
4.5
XLogP3
5.1
Consensus LogP
4.9
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501

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