CAS RN: 1185072-03-0
1H-Benzotriazole-(ring-d4) solution
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250101 | 1mg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS1185072-03-0
- Purity/Analytical Methods: >99.0%
1185072-03-0 / 4,5,6,7-tetradeuterio-1H-benzotriazole
Benzotriazole-d4 | 4,5,6,7-tetradeuterio-1H-benzotriazole | 1H-Benzotriazole-4,5,6,7-d4
Basic Information
CAS
1185072-03-0
Multi CAS
Yes
Molecular Formula
C6H5N3
Molecular Weight
123.150000
Exact Mass
123.073454
SMILES
[2H]C1=C(C(=C2C(=C1[2H])NN=N2)[2H])[2H]
InChI
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)/i1D,2D,3D,4D
InChIKey
QRUDEWIWKLJBPS-RHQRLBAQSA-N
Synonyms
Benzotriazole-d4
4,5,6,7-tetradeuterio-1H-benzotriazole
1H-Benzotriazole-4,5,6,7-d4
HY-Y0688S
MSK159039D4
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.89
TPSA
41.57
LogP / Solubility
WLOGP
0.96
MLOGP
0.83
XLogP3
1.4
Consensus LogP
1.06
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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