CAS RN: 154020-18-5
1,2,4-Oxadiazol-5(2H)-one,3-amino-(9CI)
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS154020-18-5
- Purity/Analytical Methods: >99.0%
154020-18-5 / 3-amino-4H-1,2,4-oxadiazol-5-one
Basic Information
CAS
154020-18-5
Multi CAS
No
Molecular Formula
C2H3N3O2
Molecular Weight
101.060000
Exact Mass
101.022526
SMILES
C1(=NOC(=O)N1)N
InChI
InChI=1S/C2H3N3O2/c3-1-4-2(6)7-5-1/h(H3,3,4,5,6)
InChIKey
NSJWCGRUQOIQQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Aromatic heavy atom count
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
21.54
TPSA
84.91
LogP / Solubility
WLOGP
-1.05
MLOGP
-0.94
XLogP3
-0.8
Consensus LogP
-0.93
Log S (ESOL)
-0.33
Class (ESOL)
Very soluble
Log S (Ali)
0.37
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.56
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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