CAS RN: 877309-59-6
2H-1,2,3-Triazole-4-carboxylic acid, methyl ester (9CI)
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.20250530 | 250mg / 1g / 5g / 10g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS877309-59-6
- Purity/Analytical Methods: >99.0%
877309-59-6 / methyl 2H-triazole-4-carboxylate
Basic Information
CAS
877309-59-6
Multi CAS
No
Molecular Formula
C4H5N3O2
Molecular Weight
127.100000
Exact Mass
127.038176
InChI
InChI=1S/C4H5N3O2/c1-9-4(8)3-2-5-7-6-3/h2H,1H3,(H,5,6,7)
InChIKey
FZXQUCUWEZQIHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
27.72
TPSA
67.87
LogP / Solubility
WLOGP
-0.41
MLOGP
-0.37
XLogP3
-0.2
Consensus LogP
-0.33
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.31
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.27
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
