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CAS RN: 66411-22-1
8-Amino-2,3-dihydrobenzo[1,4]dioxine-5-carboxylic acid
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.20250227 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS66411-22-1
- Purity/Analytical Methods: >99.0%
66411-22-1 / 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
Basic Information
CAS
66411-22-1
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
InChI
InChI=1S/C9H9NO4/c10-6-2-1-5(9(11)12)7-8(6)14-4-3-13-7/h1-2H,3-4,10H2,(H,11,12)
InChIKey
LKYLYFSTNNVQNS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.8
TPSA
81.78
LogP / Solubility
WLOGP
0.74
MLOGP
0.65
XLogP3
0.5
Consensus LogP
0.63
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
