![CAS 39968-13-3 1-{[(dimethylamino)carbonyl]oxy}-1H-1,2,3-benzotriazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/39968-13-3.gif)
CAS RN: 39968-13-3
1-{[(dimethylamino)carbonyl]oxy}-1H-1,2,3-benzotriazole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260511 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS39968-13-3
- Purity/Analytical Methods: >99.0%
39968-13-3 / benzotriazol-1-yl N,N-dimethylcarbamate
Basic Information
CAS
39968-13-3
Multi CAS
No
Molecular Formula
C9H10N4O2
Molecular Weight
206.200000
Exact Mass
206.080376
InChI
InChI=1S/C9H10N4O2/c1-12(2)9(14)15-13-8-6-4-3-5-7(8)10-11-13/h3-6H,1-2H3
InChIKey
ZGQHOOMVABRSSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
53.19
TPSA
60.25
LogP / Solubility
WLOGP
0.54
MLOGP
0.48
XLogP3
1.3
Consensus LogP
0.77
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
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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