CAS RN: 52298-91-6
1-ALLYLBENZOTRIAZOLE 96
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-159389
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 |
52298-91-6 / 1-prop-2-enylbenzotriazole
Basic Information
CAS
52298-91-6
Multi CAS
No
Molecular Formula
C9H9N3
Molecular Weight
159.190000
Exact Mass
159.079647
InChI
InChI=1S/C9H9N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h2-6H,1,7H2
InChIKey
SZWKYXJUXZLUDP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.73
TPSA
30.71
LogP / Solubility
WLOGP
1.62
MLOGP
1.42
XLogP3
2
Consensus LogP
1.68
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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