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CAS 157761-91-6 1,3-Dibromo-5-tetradecylbenzene molecular structure lightbox
CAS RN: 157761-91-6

1,3-Dibromo-5-tetradecylbenzene

  • Product code: SSC-066543
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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 157761-91-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

157761-91-6 / 1,3-dibromo-5-tetradecylbenzene

Standard CAS: 157761-91-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
157761-91-6
Multi CAS
No
Molecular Formula
C20H32Br2
Molecular Weight
432.300000
Exact Mass
432.085030
SMILES
CCCCCCCCCCCCCCC1=CC(=CC(=C1)Br)Br
InChI
InChI=1S/C20H32Br2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-19(21)17-20(22)16-18/h15-17H,2-14H2,1H3
InChIKey
DEEYQDRVVZEMDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
13
Molar refractivity
106.62
TPSA
0.0000

LogP / Solubility

WLOGP
8.46
MLOGP
7.47
XLogP3
10.6
Consensus LogP
8.84
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-9.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.05
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)
0.65

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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