CAS RN: 694506-87-1
6-Quinoxalinecarboxylicacid,2,3-diethyl-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260203 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS694506-87-1
- Purity/Analytical Methods: >99.0%
694506-87-1 / 2,3-diethylquinoxaline-6-carboxylic acid
Basic Information
CAS
694506-87-1
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
InChI
InChI=1S/C13H14N2O2/c1-3-9-10(4-2)15-12-7-8(13(16)17)5-6-11(12)14-9/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKey
PPDTZYUTKIMTJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.25
TPSA
63.08
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
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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