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CAS 5794-98-9 Pentane, 1,5-dibromo-3,3-bis(2-bromoethyl)- molecular structure lightbox
CAS RN: 5794-98-9

Pentane, 1,5-dibromo-3,3-bis(2-bromoethyl)-

  • Product code: SSC-166133
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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 5794-98-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

5794-98-9 / 1,5-dibromo-3,3-bis(2-bromoethyl)pentane

Standard CAS: 5794-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5794-98-9
Multi CAS
No
Molecular Formula
C9H16BR4
Molecular Weight
443.840000
Exact Mass
443.794450
InChI
InChI=1S/C9H16Br4/c10-5-1-9(2-6-11,3-7-12)4-8-13/h1-8H2
InChIKey
WPUBUMYDZKJTBD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
8
Molar refractivity
76.08
TPSA
0.0000

LogP / Solubility

WLOGP
5.11
MLOGP
4.53
XLogP3
4.8
Consensus LogP
4.81
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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