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CAS 145708-71-0 Bicyclo[4.2.0]octa-1,3,5-triene, 2,5-dibromo- molecular structure lightbox
CAS RN: 145708-71-0

Bicyclo[4.2.0]octa-1,3,5-triene, 2,5-dibromo-

  • Product code: SSC-056968
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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: 0.1g, 0.25g, 1g, 5g
  • 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 145708-71-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Shanghai Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

145708-71-0 / 2,5-dibromobicyclo[4.2.0]octa-1,3,5-triene

Standard CAS: 145708-71-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145708-71-0
Multi CAS
No
Molecular Formula
C8H6Br2
Molecular Weight
261.940000
Exact Mass
261.881580
SMILES
C1CC2=C(C=CC(=C21)Br)Br
InChI
InChI=1S/C8H6Br2/c9-7-3-4-8(10)6-2-1-5(6)7/h3-4H,1-2H2
InChIKey
BQHUBDRCPFXCEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Molar refractivity
49.25
TPSA
0.0000

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
2.6
Consensus LogP
2.94
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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