CAS RN: 5423-53-0
1,2,4-BENZOTRIAZIN-3-AMINE, 7-CHLORO-
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS5423-53-0
- Purity/Analytical Methods: >99.0%
5423-53-0 / 7-chloro-1,2,4-benzotriazin-3-amine
Basic Information
CAS
5423-53-0
Multi CAS
No
Molecular Formula
C7H5CLN4
Molecular Weight
180.590000
Exact Mass
180.020274
InChI
InChI=1S/C7H5ClN4/c8-4-1-2-5-6(3-4)11-12-7(9)10-5/h1-3H,(H2,9,10,12)
InChIKey
KTIMFFFWQOYBMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.76
TPSA
64.69
LogP / Solubility
WLOGP
1.26
MLOGP
1.11
XLogP3
0.9
Consensus LogP
1.09
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-2.93
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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