CAS 78751-80-1 2-Bromo-7-tert-butylpyrene molecular structure

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CAS RN: 78751-80-1

2-Bromo-7-tert-butylpyrene

Product Availability

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1 package records1 with current stock1 grade group

Grade In stock only

Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20260301	200mg	In stock	Shanghai	Inquiry

Product code: SSC-188063

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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

Pack sizes on record: 1g
Available purity: ＞97%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 78751-80-1
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	＞97%	0 Out of Stock	Hong Kong	Inquiry

78751-80-1 / 2-bromo-7-tert-butylpyrene

Standard CAS: 78751-80-1 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

78751-80-1

Multi CAS

Molecular Formula

C20H17BR

Molecular Weight

337.300000

Exact Mass

336.051360

InChI

InChI=1S/C20H17Br/c1-20(2,3)16-8-12-4-6-14-10-17(21)11-15-7-5-13(9-16)18(12)19(14)15/h4-11H,1-3H3

InChIKey

RYLYZVOQPGVCQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.2

Rotatable bonds

Molar refractivity

96.55

TPSA

0.0000

LogP / Solubility

WLOGP

6.64

MLOGP

5.86

XLogP3

7.4

Consensus LogP

6.63

Log S (ESOL)

-6.68

Class (ESOL)

Insoluble

Log S (Ali)

-7.12

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-7.37

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-0.06

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

2-Bromo-7-tert-butylpyrene

Product Availability

Historical Supply Reference

Reference Pack Sizes

78751-80-1 / 2-bromo-7-tert-butylpyrene

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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