CAS RN: 126930-72-1
1-Bromo-4-dodecylbenzene
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-034254
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 | Hong Kong | Inquiry |
126930-72-1 / 1-bromo-4-dodecylbenzene
Basic Information
CAS
126930-72-1
Multi CAS
No
Molecular Formula
C18H29Br
Molecular Weight
325.300000
Exact Mass
324.145260
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)Br
InChI
InChI=1S/C18H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12H2,1H3
InChIKey
RFFMRBISTZHCNY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
11
Molar refractivity
89.69
TPSA
0.0000
LogP / Solubility
WLOGP
6.91
MLOGP
6.1
XLogP3
8.6
Consensus LogP
7.2
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.83
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
No
Log Kp (skin permeation)
0.2
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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