![CAS 844439-07-2 3-(2H-[1,2,4]Triazol-3-yl)-propionic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/844439-07-2.gif)
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 |
844439-07-2 / 3-(1H-1,2,4-triazol-5-yl)propanoic acid
Basic Information
CAS
844439-07-2
Multi CAS
No
Molecular Formula
C5H7N3O2
Molecular Weight
141.130000
Exact Mass
141.053826
InChI
InChI=1S/C5H7N3O2/c9-5(10)2-1-4-6-3-7-8-4/h3H,1-2H2,(H,9,10)(H,6,7,8)
InChIKey
SIEANLUVCPATRT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
32.34
TPSA
78.87
LogP / Solubility
WLOGP
-0.18
MLOGP
-0.16
XLogP3
-0.2
Consensus LogP
-0.18
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.59
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very 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)
-3.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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