![CAS 1314394-12-1 ([1,2,4]Triazolo[4,3-A]Pyridin-3-Ylmethyl)Amine Hydrochloride(WX603043) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1314394-12-1.gif)
CAS RN: 1314394-12-1
([1,2,4]Triazolo[4,3-A]Pyridin-3-Ylmethyl)Amine Hydrochloride(WX603043)
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1314394-12-1
- Purity/Analytical Methods: >99.0%
1314394-12-1 / [1,2,4]triazolo[4,3-a]pyridin-3-ylmethanamine;hydrochloride
Basic Information
CAS
1314394-12-1
Multi CAS
No
Molecular Formula
C7H9ClN4
Molecular Weight
184.620000
Exact Mass
184.051574
SMILES
C1=CC2=NN=C(N2C=C1)CN.Cl
InChI
InChI=1S/C7H8N4.ClH/c8-5-7-10-9-6-3-1-2-4-11(6)7;/h1-4H,5,8H2;1H
InChIKey
ALPIPOOPEGKBAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.13
TPSA
56.21
LogP / Solubility
WLOGP
0.61
MLOGP
0.53
XLogP3
0.61
Consensus LogP
0.58
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
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)
-3.41
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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