CAS 12636-72-5 Bis(cyclopentadienyl)dimethylzirconium molecular structure

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CAS RN: 12636-72-5

Bis(cyclopentadienyl)dimethylzirconium

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Product code: starshine_CAS12636-72-5
Purity/Analytical Methods: >99.0%

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12636-72-5 / carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)

Standard CAS: 12636-72-5 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

12636-72-5

Multi CAS

Molecular Formula

C12H16Zr

Molecular Weight

251.480000

Exact Mass

250.029899

SMILES

[CH3-].[CH3-].C1C=CC=[C-]1.C1C=CC=[C-]1.[Zr+4]

InChI

InChI=1S/2C5H5.2CH3.Zr/c2*1-2-4-5-3-1;;;/h2*1-3H,4H2;2*1H3;/q4*-1;+4

InChIKey

DODJODCRXRWTMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.17

H-bond acceptors

Molar refractivity

55.97

TPSA

0.0000

LogP / Solubility

WLOGP

3.51

MLOGP

3.09

XLogP3

3.51

Consensus LogP

3.37

Log S (ESOL)

-3.61

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.16

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.21

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-1.76

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501