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CAS 101783-96-4 Benzene, 1,1”-(1,6-hexanediyl)bis[4-bromo- molecular structure lightbox
CAS RN: 101783-96-4

Benzene, 1,1”-(1,6-hexanediyl)bis[4-bromo-

  • Product code: SSC-002820
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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 101783-96-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

101783-96-4 / 1-bromo-4-[6-(4-bromophenyl)hexyl]benzene

Benzene, 1,1'-(1,6-hexanediyl)bis[4-bromo- | 1,6-Bis(4-bromophenyl)hexane | SCHEMBL134452

Standard CAS: 101783-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101783-96-4
Multi CAS
No
Molecular Formula
C18H20Br2
Molecular Weight
396.200000
Exact Mass
395.991130
SMILES
C1=CC(=CC=C1CCCCCCC2=CC=C(C=C2)Br)Br
InChI
InChI=1S/C18H20Br2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14H,1-6H2
InChIKey
UOCKPKSZKFLJJX-UHFFFAOYSA-N
Synonyms
Benzene, 1,1'-(1,6-hexanediyl)bis[4-bromo- 1,6-Bis(4-bromophenyl)hexane SCHEMBL134452 1-BROMO-4-[6-(4-BROMOPHENYL)HEXYL]BENZENE DTXSID00601910

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
Molar refractivity
94.16
TPSA
0.0000

LogP / Solubility

WLOGP
6.56
MLOGP
5.79
XLogP3
7.7
Consensus LogP
6.68
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.48

Drug-likeness / Medicinal Chemistry

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

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