![CAS 90222-81-4 2,3-DIHYDRO-BENZO[1,4]DIOXINE-6-SULFONIC ACID AMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/90222-81-4.gif)
CAS RN: 90222-81-4
2,3-DIHYDRO-BENZO[1,4]DIOXINE-6-SULFONIC ACID AMIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS90222-81-4
- Purity/Analytical Methods: >99.0%
90222-81-4 / 2,3-dihydro-1,4-benzodioxine-6-sulfonamide
Basic Information
CAS
90222-81-4
Multi CAS
No
Molecular Formula
C8H9NO4S
Molecular Weight
215.230000
Exact Mass
215.025229
InChI
InChI=1S/C8H9NO4S/c9-14(10,11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H2,9,10,11)
InChIKey
OAMPULWQGDEOHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.81
TPSA
78.62
LogP / Solubility
WLOGP
0.11
MLOGP
0.09
XLogP3
0.1
Consensus LogP
0.1
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
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)
-3.96
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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