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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
4231-62-3 / benzotriazol-1-yl(phenyl)methanone
Basic Information
CAS
4231-62-3
Multi CAS
Yes
Molecular Formula
C13H9N3O
Molecular Weight
223.230000
Exact Mass
223.074562
InChI
InChI=1S/C13H9N3O/c17-13(10-6-2-1-3-7-10)16-12-9-5-4-8-11(12)14-15-16/h1-9H
InChIKey
UJEMOXPSTTXLRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
63.7
TPSA
47.78
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
2.7
Consensus LogP
2.23
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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o-(1-phenylethyl)phenol
- CAS RN: 4237-44-9
- Product Code: starshine_CAS4237-44-9
- Purity/Analytical method: >99.0%
