CAS RN: 6789-99-7
4,5,6,7-tetrahydro-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.20251008 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS6789-99-7
- Purity/Analytical Methods: >99.0%
6789-99-7 / 4,5,6,7-tetrahydro-2H-benzotriazole
Basic Information
CAS
6789-99-7
Multi CAS
Yes
Molecular Formula
C6H9N3
Molecular Weight
123.160000
Exact Mass
123.079647
InChI
InChI=1S/C6H9N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H2,(H,7,8,9)
InChIKey
CKRLKUOWTAEKKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.02
TPSA
41.57
LogP / Solubility
WLOGP
0.68
MLOGP
0.59
XLogP3
0.7
Consensus LogP
0.66
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
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)
-2.99
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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