CAS RN: 17311-31-8
Dioxidine
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.20260320 | 5mg / 50mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS17311-31-8
- Purity/Analytical Methods: >99.0%
17311-31-8 / [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol
Basic Information
CAS
17311-31-8
Multi CAS
No
Molecular Formula
C10H10N2O4
Molecular Weight
222.200000
Exact Mass
222.064057
SMILES
C1=CC=C2C(=C1)N(C(=C([N+]2=O)CO)CO)[O-]
InChI
InChI=1S/C10H10N2O4/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,13-14H,5-6H2
InChIKey
DOIGHQCAQBRSKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
55.92
TPSA
91.42
LogP / Solubility
WLOGP
-0.11
MLOGP
-0.1
XLogP3
-0.7
Consensus LogP
-0.3
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
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)
-4.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501
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