CAS 12039-55-3 TANTALUM SELENIDE molecular structure

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CAS RN: 12039-55-3

TANTALUM SELENIDE

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Product code: starshine_CAS12039-55-3
Purity/Analytical Methods: >99.0%

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12039-55-3 / bis(selanylidene)tantalum

Tantalum selenide (TaSe2) | Tantalum selenide | EINECS 234-898-2

Standard CAS: 12039-55-3 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

12039-55-3

Multi CAS

Yes

Molecular Formula

Se2Ta

Molecular Weight

338.890000

Exact Mass

340.781040

SMILES

[Se]=[Ta]=[Se]

InChI

InChI=1S/2Se.Ta

InChIKey

IYJABVNLJXJBTP-UHFFFAOYSA-N

Synonyms

Tantalum selenide (TaSe2) Tantalum selenide EINECS 234-898-2 DTXSID6065210 RefChem:187404

Computed Properties

Structural Parameters

Heavy atom count

Molar refractivity

11.51

TPSA

0.0000

LogP / Solubility

WLOGP

-0.76

MLOGP

-0.66

XLogP3

-0.76

Consensus LogP

-0.73

Log S (ESOL)

-1.46

Class (ESOL)

Soluble

Log S (Ali)

-1.79

Class (Ali)

Soluble

Log S (SILICOS-IT)

-1.23

Class (SILICOS-IT)

Soluble

ADME

GI absorption

Low

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-5.33

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Acute Toxic Health Hazard Environmental Hazard

Signal

Danger

GHS Hazard Statements

H301+H331 (100%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

Precautionary Statement Codes

P260, P261, P264, P270, P271, P273, P301+P316, P304+P340, P316, P319, P321, P330, P391, P403+P233, P405, and P501