CAS 137581-21-6 1 3-DI-TERT-BUTYLIMIDAZOLINIUM TETRAFLU& molecular structure

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CAS RN: 137581-21-6

1 3-DI-TERT-BUTYLIMIDAZOLINIUM TETRAFLU&

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20250617	100mg	In stock	Shanghai	Inquiry
Batchno.20260331	1g	In stock	Shanghai	Inquiry
Batchno.20250804	250mg	In stock	Shanghai	Inquiry

Product code: starshine_CAS137581-21-6
Purity/Analytical Methods: >99.0%

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137581-21-6 / 1,3-ditert-butyl-4,5-dihydroimidazol-1-ium tetrafluoroborate

Standard CAS: 137581-21-6 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

137581-21-6

Multi CAS

Molecular Formula

C11H23BF4N2

Molecular Weight

270.120000

Exact Mass

270.189042

SMILES

[B-](F)(F)(F)F.CC(C)(C)N1CC[N+](=C1)C(C)(C)C

InChI

InChI=1S/C11H23N2.BF4/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;2-1(3,4)5/h9H,7-8H2,1-6H3;/q+1;-1

InChIKey

UWHWVDXEPKIADD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.91

Rotatable bonds

H-bond acceptors

Molar refractivity

67.59

TPSA

6.25

LogP / Solubility

WLOGP

3.24

MLOGP

2.86

XLogP3

3.24

Consensus LogP

3.11

Log S (ESOL)

-3.56

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.11

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.1

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.07

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

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 (100%): 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