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CAS 812-58-8 1,8-Dibromohexadecafluorooctane molecular structure lightbox
CAS RN: 812-58-8

1,8-Dibromohexadecafluorooctane

  • Product code: SSC-189746
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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: ≥95%
  • 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 812-58-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

812-58-8 / 1,8-dibromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane

Standard CAS: 812-58-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
812-58-8
Multi CAS
No
Molecular Formula
C8BR2F16
Molecular Weight
559.870000
Exact Mass
559.809080
InChI
InChI=1S/C8Br2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26
InChIKey
LYRJPHOHVRHNQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
16
Molar refractivity
57.43
TPSA
0.0000

LogP / Solubility

WLOGP
6.77
MLOGP
6
XLogP3
7.3
Consensus LogP
6.69
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-9.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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