![CAS 847606-79-5 (3-[1,2,4]Triazol-4-yl-phenoxy)-acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/847606-79-5.gif)
CAS RN: 847606-79-5
(3-[1,2,4]Triazol-4-yl-phenoxy)-acetic acid
- Product code: SSC-192336
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
847606-79-5 / 2-[3-(1,2,4-triazol-4-yl)phenoxy]acetic acid
Basic Information
CAS
847606-79-5
Multi CAS
No
Molecular Formula
C10H9N3O3
Molecular Weight
219.200000
Exact Mass
219.064391
InChI
InChI=1S/C10H9N3O3/c14-10(15)5-16-9-3-1-2-8(4-9)13-6-11-12-7-13/h1-4,6-7H,5H2,(H,14,15)
InChIKey
WEMBHOICJGWUSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.49
TPSA
77.24
LogP / Solubility
WLOGP
0.73
MLOGP
0.65
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately 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)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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