![CAS 253196-36-0 [(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/253196-36-0.gif)
CAS RN: 253196-36-0
[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS253196-36-0
- Purity/Analytical Methods: >99.0%
253196-36-0 / (3-methyl-1,2,4-oxadiazol-5-yl)methanamine;hydrochloride
Basic Information
CAS
253196-36-0
Multi CAS
No
Molecular Formula
C4H8ClN3O
Molecular Weight
149.580000
Exact Mass
149.035590
SMILES
CC1=NOC(=N1)CN.Cl
InChI
InChI=1S/C4H7N3O.ClH/c1-3-6-4(2-5)8-7-3;/h2,5H2,1H3;1H
InChIKey
DPXUYBRGYFENOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
34.17
TPSA
64.94
LogP / Solubility
WLOGP
0.26
MLOGP
0.22
XLogP3
0.26
Consensus LogP
0.25
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.97
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)
-3.45
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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