CAS 10442-39-4 TETRABUTYLAMMONIUM CYANIDE molecular structure

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CAS RN: 10442-39-4

TETRABUTYLAMMONIUM CYANIDE

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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

Fraction Csp3

0.94

Rotatable bonds

H-bond acceptors

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

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-0.74

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

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