![CAS 81581-05-7 1-(4-Methoxy-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/81581-05-7.gif)
CAS RN: 81581-05-7
1-(4-Methoxy-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester
- Product code: SSC-189994
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
81581-05-7 / ethyl 1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
Basic Information
CAS
81581-05-7
Multi CAS
No
Molecular Formula
C13H15N3O3
Molecular Weight
261.280000
Exact Mass
261.111341
InChI
InChI=1S/C13H15N3O3/c1-3-19-13(17)12-9-16(15-14-12)8-10-4-6-11(18-2)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKey
HWLGXZVEAIOPJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
68.07
TPSA
66.24
LogP / Solubility
WLOGP
1.51
MLOGP
1.34
XLogP3
1.8
Consensus LogP
1.55
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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