CAS RN: 568543-95-3
3-(4-BENZYL-7-CHLORO-3-OXO-3,4-DIHYDRO-QUINOXALIN-2-YL)-PROPIONIC ACID
- Product code: SSC-164873
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 | Hong Kong | Inquiry |
568543-95-3 / 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoic acid
Basic Information
CAS
568543-95-3
Multi CAS
No
Molecular Formula
C18H15CLN2O3
Molecular Weight
342.800000
Exact Mass
342.077120
InChI
InChI=1S/C18H15ClN2O3/c19-13-6-8-16-15(10-13)20-14(7-9-17(22)23)18(24)21(16)11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2,(H,22,23)
InChIKey
RJPOKRWIBHUGTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.51
TPSA
72.19
LogP / Solubility
WLOGP
3.12
MLOGP
2.76
XLogP3
2.4
Consensus LogP
2.76
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 568544-04-7 2-(4-BROMO-PHENYL)-5-CHLOROMETHYL-[1,3,4]OXADIAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3485329.gif)
