CAS RN: 51672-79-8
3-(4-OXO-1,2,3-BENZOTRIAZIN-3(4H)-YL)PROPANOIC ACID
- Product code: SSC-158619
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 | Shanghai | Inquiry |
51672-79-8 / 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
Basic Information
CAS
51672-79-8
Multi CAS
Yes
Molecular Formula
C10H9N3O3
Molecular Weight
219.200000
Exact Mass
219.064391
InChI
InChI=1S/C10H9N3O3/c14-9(15)5-6-13-10(16)7-3-1-2-4-8(7)11-12-13/h1-4H,5-6H2,(H,14,15)
InChIKey
AHKDQGZBLDBPNI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.05
TPSA
85.08
LogP / Solubility
WLOGP
0.27
MLOGP
0.24
XLogP3
0.3
Consensus LogP
0.27
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
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)
-3.87
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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