CAS RN: 75020-41-6
ethyl 5-hydroxy-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxylate
- Product code: SSC-184532
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 | Beijing | Inquiry |
75020-41-6 / ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
Basic Information
CAS
75020-41-6
Multi CAS
No
Molecular Formula
C13H15N3O4
Molecular Weight
277.280000
Exact Mass
277.106256
InChI
InChI=1S/C13H15N3O4/c1-3-20-13(18)11-12(17)16(15-14-11)8-9-4-6-10(19-2)7-5-9/h4-7,15H,3,8H2,1-2H3
InChIKey
QWFITUXUBABYHT-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
H-bond donors
1
Molar refractivity
70.9
TPSA
86.21
LogP / Solubility
WLOGP
0.8
MLOGP
0.72
XLogP3
2.1
Consensus LogP
1.21
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.84
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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