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CAS 231606-27-2 1,3-Dibromo-5-dodecylbenzene molecular structure lightbox
CAS RN: 231606-27-2

1,3-Dibromo-5-dodecylbenzene

  • Product code: SSC-112692
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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 231606-27-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

231606-27-2 / 1,3-dibromo-5-dodecylbenzene

Standard CAS: 231606-27-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
231606-27-2
Multi CAS
No
Molecular Formula
C18H28Br2
Molecular Weight
404.200000
Exact Mass
404.053730
SMILES
CCCCCCCCCCCCC1=CC(=CC(=C1)Br)Br
InChI
InChI=1S/C18H28Br2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-17(19)15-18(20)14-16/h13-15H,2-12H2,1H3
InChIKey
LBSQLYHNNHYVBN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
11
Molar refractivity
97.39
TPSA
0.0000

LogP / Solubility

WLOGP
7.68
MLOGP
6.78
XLogP3
9.5
Consensus LogP
7.99
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.98
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)
0.26

Drug-likeness / Medicinal Chemistry

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

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