CAS RN: 112642-69-0
2-n-Octylbenzotriazole
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260223 | 10g | Out of stock | Inquiry | |
| Batchno.20250314 | 1g | In stock | Shanghai, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20260601 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20260610 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250426 | 5g | In stock | Shanghai, Tianjin, Chengdu | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250903 | 1g | In stock | Shanghai | Inquiry |
- Product code: ICTO0430
- Purity/Analytical Methods: >98.0%(GC)
112642-69-0 / 2-octylbenzotriazole
2-Octyl-2H-benzo[d][1,2,3]triazole | DTXSID50402510 | 2-Octyl-2H-benzo(d)(1,2,3)triazole
Basic Information
CAS
112642-69-0
Multi CAS
No
Molecular Formula
C14H21N3
Molecular Weight
231.340000
Exact Mass
231.173548
SMILES
CCCCCCCCN1N=C2C=CC=CC2=N1
InChI
InChI=1S/C14H21N3/c1-2-3-4-5-6-9-12-17-15-13-10-7-8-11-14(13)16-17/h7-8,10-11H,2-6,9,12H2,1H3
InChIKey
WESNTVKWORZVQQ-UHFFFAOYSA-N
Synonyms
2-Octyl-2H-benzo[d][1,2,3]triazole
DTXSID50402510
2-Octyl-2H-benzo(d)(1,2,3)triazole
RefChem:1063972
DTXCID40353365
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
70.9
TPSA
30.71
LogP / Solubility
WLOGP
3.79
MLOGP
3.34
XLogP3
5.3
Consensus LogP
4.14
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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