CAS RN: 28230-32-2
3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazine
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: ICTD2039
- Purity/Analytical Methods: >98.0%(T)(HPLC)
28230-32-2 / 3-hydroxy-1,2,3-benzotriazin-4-one
Basic Information
CAS
28230-32-2
Multi CAS
No
Molecular Formula
C7H5N3O2
Molecular Weight
163.130000
Exact Mass
163.038176
SMILES
C1=CC=C2C(=C1)C(=O)N(N=N2)O
InChI
InChI=1S/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H
InChIKey
HJBLUNHMOKFZQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
5
H-bond donors
1
Molar refractivity
40.98
TPSA
68.01
LogP / Solubility
WLOGP
0.03
MLOGP
0.02
XLogP3
0.3
Consensus LogP
0.12
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very 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)
-3.69
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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