CAS 12058-18-3 MOLYBDENUM SELENIDE molecular structure

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CAS RN: 12058-18-3

MOLYBDENUM SELENIDE

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Product code: starshine_CAS12058-18-3
Purity/Analytical Methods: >99.0%

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12058-18-3 / bis(selanylidene)molybdenum

Molybdenum diselenide | Molybdenum selenide (MoSe2) | EINECS 235-027-9

Standard CAS: 12058-18-3 Multi CAS: Yes

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

12058-18-3

Multi CAS

Yes

Molecular Formula

MoSe2

Molecular Weight

253.900000

Exact Mass

257.738450

SMILES

[Se]=[Mo]=[Se]

InChI

InChI=1S/Mo.2Se

InChIKey

MHWZQNGIEIYAQJ-UHFFFAOYSA-N

Synonyms

Molybdenum diselenide Molybdenum selenide (MoSe2) EINECS 235-027-9 NSC 378344 DTXSID4065234

Physical Properties

Physical Description

Dark grey odorless powder; Insoluble in water

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Molar refractivity

11.51

TPSA

0.0000

LogP / Solubility

WLOGP

-0.76

MLOGP

-0.67

XLogP3

-0.76

Consensus LogP

-0.73

Log S (ESOL)

-0.93

Class (ESOL)

Very soluble

Log S (Ali)

-1.09

Class (Ali)

Soluble

Log S (SILICOS-IT)

-0.68

Class (SILICOS-IT)

Very 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)

-4.81

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 (19.1%): 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