CAS RN: 333767-00-3
1H-Benzotriazole-5-carboxylicacid,7-nitro-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250117 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS333767-00-3
- Purity/Analytical Methods: >99.0%
333767-00-3 / 7-nitro-2H-benzotriazole-5-carboxylic acid
Basic Information
CAS
333767-00-3
Multi CAS
No
Molecular Formula
C7H4N4O4
Molecular Weight
208.130000
Exact Mass
208.023255
InChI
InChI=1S/C7H4N4O4/c12-7(13)3-1-4-6(9-10-8-4)5(2-3)11(14)15/h1-2H,(H,12,13)(H,8,9,10)
InChIKey
CICJYYXCHDFAHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
47.5
TPSA
122.01
LogP / Solubility
WLOGP
0.56
MLOGP
0.5
XLogP3
0.4
Consensus LogP
0.49
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
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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