![CAS 1334529-08-6 6,7-Dihydro-2-(2,4,6-trimethylphenyl)-5H-pyrrolo[2,1-c]-1,2,4-triazolium Perchlorate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d3982-jpgcontextbwfzdgvyfhjvb3r8mzq5mtb8aw1hz2uvanblz3xoywyvadkwlzg5mzaymzi3njizotgvrdm5odiuanbnfdbkztkwnzi0ndexotrlyjbknddlnwvmmjbmnwjmy2uzmziznjy2ztkwmjm1mmyxmdu5mwq2zty1ztc3ytk0nju.jpeg)
CAS RN: 1334529-08-6
6,7-Dihydro-2-(2,4,6-trimethylphenyl)-5H-pyrrolo[2,1-c]-1,2,4-triazolium Perchlorate
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251020 | 10mg / 50mg / 250mg / 1g | Confirm by inquiry | Shandong | Inquiry |
- Product code: ICTD3982
- Purity/Analytical Methods: >98.0%(HPLC)
1334529-08-6 / 2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium perchlorate
Basic Information
CAS
1334529-08-6
Multi CAS
No
Molecular Formula
C14H18ClN3O4
Molecular Weight
327.760000
Exact Mass
327.098584
SMILES
CC1=CC(=C(C(=C1)C)N2C=[N+]3CCCC3=N2)C.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C14H18N3.ClHO4/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17;2-1(3,4)5/h7-9H,4-6H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
LWDOZOIYYGPFSI-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
66.29
TPSA
113.94
LogP / Solubility
WLOGP
-2.72
MLOGP
-2.38
XLogP3
-2.72
Consensus LogP
-2.61
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-0.28
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.35
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)
-6.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Oxidizer
Corrosive
Signal
Danger
GHS Hazard Statements
H272 (100%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P220, P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P362+P364, P370+P378, and P501
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