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: 25g
- Available purity: 95%+
- 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 |
|---|---|---|---|---|
| 25g | 95%+ | 0 Out of Stock | Hong Kong | Inquiry |
70024-51-0 / 1,4-bis(ethenyl)benzene;1-(chloromethyl)-3-ethenylbenzene;1-(chloromethyl)-4-ethenylbenzene;styrene
Basic Information
CAS
70024-51-0
Multi CAS
Yes
Molecular Formula
C36H36CL2
Molecular Weight
539.600000
Exact Mass
538.219407
InChI
InChI=1S/C12H23NO4/c1-4-6-7-10(5-2)11-16-8-12(3,9-17-11)13(14)15/h10-11H,4-9H2,1-3H3
InChIKey
FCGHBWUKOGKLKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.06
Rotatable bonds
7
Molar refractivity
175.34
TPSA
0.0000
LogP / Solubility
WLOGP
11.44
MLOGP
10.11
XLogP3
11.44
Consensus LogP
11
Log S (ESOL)
-10.4
Class (ESOL)
Insoluble
Log S (Ali)
-12.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.11
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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