![CAS 75020-42-7 Ethyl 5-chloro-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/75020-42-7.gif)
CAS RN: 75020-42-7
Ethyl 5-chloro-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxylate
- Product code: SSC-184533
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 |
75020-42-7 / ethyl 5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
Basic Information
CAS
75020-42-7
Multi CAS
No
Molecular Formula
C13H14CLN3O3
Molecular Weight
295.720000
Exact Mass
295.072369
InChI
InChI=1S/C13H14ClN3O3/c1-3-20-13(18)11-12(14)17(16-15-11)8-9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKey
PPXMGQIZAQMDDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
73.08
TPSA
66.24
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
2.8
Consensus LogP
2.3
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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