CAS RN: 25877-34-3
1-Methyl-5-nitro-1H-benzotriazole
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.20260401 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS25877-34-3
- Purity/Analytical Methods: >99.0%
25877-34-3 / 1-methyl-5-nitrobenzotriazole
Basic Information
CAS
25877-34-3
Multi CAS
No
Molecular Formula
C7H6N4O2
Molecular Weight
178.150000
Exact Mass
178.049075
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=N1
InChI
InChI=1S/C7H6N4O2/c1-10-7-3-2-5(11(12)13)4-6(7)8-9-10/h2-4H,1H3
InChIKey
BQPFSSQRLBUMQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
45.16
TPSA
73.85
LogP / Solubility
WLOGP
0.88
MLOGP
0.77
XLogP3
1
Consensus LogP
0.88
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
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)
-3.18
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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