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CAS 1005771-04-9 1,3-Dibromo-7-tert-butylpyrene molecular structure lightbox
CAS RN: 1005771-04-9

1,3-Dibromo-7-tert-butylpyrene

Product Availability

Choose a grade to view its available package options.

5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260611 100mg / 500mg / 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251223 1g In stock Shanghai Inquiry
Batchno.20250301 250mg In stock Shanghai, Wuhan Inquiry
Batchno.20260322 25g In stock Shanghai, Shenzhen Inquiry
Batchno.20250807 5g In stock Shanghai, Chengdu Inquiry
  • Product code: SSC-001177
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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 1005771-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1005771-04-9 / 1,3-dibromo-7-tert-butylpyrene

1,3-Dibromo-7-tert-butylpyrene | DTXSID70728461 | RefChem:218400

Standard CAS: 1005771-04-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1005771-04-9
Multi CAS
No
Molecular Formula
C20H16Br2
Molecular Weight
416.100000
Exact Mass
415.959830
SMILES
CC(C)(C)C1=CC2=C3C(=C1)C=CC4=C3C(=C(C=C4Br)Br)C=C2
InChI
InChI=1S/C20H16Br2/c1-20(2,3)13-8-11-4-6-14-16(21)10-17(22)15-7-5-12(9-13)18(11)19(14)15/h4-10H,1-3H3
InChIKey
BARYQDOQFLJABV-UHFFFAOYSA-N
Synonyms
1,3-Dibromo-7-tert-butylpyrene DTXSID70728461 RefChem:218400 DTXCID50679205 812-990-9

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.2
Rotatable bonds
1
Molar refractivity
104.25
TPSA
0.0000

LogP / Solubility

WLOGP
7.41
MLOGP
6.54
XLogP3
8.1
Consensus LogP
7.35
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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