CAS RN: 80199-90-2
2-(chloromethyl)-2H-1,2,3-triazole
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260322 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS80199-90-2
- Purity/Analytical Methods: >99.0%
80199-90-2 / 2-(chloromethyl)triazole
Basic Information
CAS
80199-90-2
Multi CAS
No
Molecular Formula
C3H4CLN3
Molecular Weight
117.540000
Exact Mass
117.009375
InChI
InChI=1S/C3H4ClN3/c4-3-7-5-1-2-6-7/h1-2H,3H2
InChIKey
PRGPKCHJKNCEOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
25.87
TPSA
30.71
LogP / Solubility
WLOGP
0.47
MLOGP
0.41
XLogP3
0.9
Consensus LogP
0.59
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.94
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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