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: 5g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
117635-21-9 / 1,4-dibromo-2,5-dihexylbenzene
1,4-dibromo-2,5-dihexylbenzene | DTXSID20390910 | RefChem:220426
Basic Information
CAS
117635-21-9
Multi CAS
No
Molecular Formula
C18H28Br2
Molecular Weight
404.200000
Exact Mass
404.053730
SMILES
CCCCCCC1=CC(=C(C=C1Br)CCCCCC)Br
InChI
InChI=1S/C18H28Br2/c1-3-5-7-9-11-15-13-18(20)16(14-17(15)19)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKey
PDYWYSUEPGNSRY-UHFFFAOYSA-N
Synonyms
1,4-dibromo-2,5-dihexylbenzene
DTXSID20390910
RefChem:220426
DTXCID30341771
2,5-Bis(hexyl)-1,4-dibromobenzene
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
10
Molar refractivity
97.53
TPSA
0.0000
LogP / Solubility
WLOGP
7.46
MLOGP
6.59
XLogP3
9.2
Consensus LogP
7.75
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.68
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)
0.11
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
