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 |
5739-98-0 / 6,7-dimethoxy-1H-quinoxalin-2-one
Basic Information
CAS
5739-98-0
Multi CAS
Yes
Molecular Formula
C10H10N2O3
Molecular Weight
206.200000
Exact Mass
206.069142
InChI
InChI=1S/C10H10N2O3/c1-14-8-3-6-7(4-9(8)15-2)12-10(13)5-11-6/h3-5H,1-2H3,(H,12,13)
InChIKey
WXTHNWNCKJAQNU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.47
TPSA
64.21
LogP / Solubility
WLOGP
0.94
MLOGP
0.83
XLogP3
0.6
Consensus LogP
0.79
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-3.31
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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5-BROMO-3-METHYL-1H-PYRAZOLE
- CAS RN: 5744-68-3
- Product Code: starshine_CAS5744-68-3
- Purity/Analytical method: >99.0%
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