CAS 12034-77-4 NIOBIUM SELENIDE molecular structure

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CAS RN: 12034-77-4

NIOBIUM SELENIDE

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Batchno.20250524	1g	In stock	Shanghai, Guangdong	Inquiry
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Product code: starshine_CAS12034-77-4
Purity/Analytical Methods: >99.0%

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12034-77-4 / bis(selanylidene)niobium

Niobium diselenide | Niobium selenide (NbSe2) | EINECS 234-811-8

Standard CAS: 12034-77-4 Multi CAS: Yes

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

12034-77-4

Multi CAS

Yes

Molecular Formula

NbSe2

Molecular Weight

250.850000

Exact Mass

252.739420

SMILES

[Se]=[Nb]=[Se]

InChI

InChI=1S/Nb.2Se

InChIKey

CXRFFSKFQFGBOT-UHFFFAOYSA-N

Synonyms

Niobium diselenide Niobium selenide (NbSe2) EINECS 234-811-8 NSC 378353 RefChem:165976

Physical Properties

Physical Description

Black odorless powder

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)

-0.91

Class (ESOL)

Very soluble

Log S (Ali)

-1.07

Class (Ali)

Soluble

Log S (SILICOS-IT)

-0.66

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)

-4.79

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 (90.9%): 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