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CAS 22791-64-6 4,5-DIHYDRO-1,3-BENZODIOXINE-6-AMINE molecular structure lightbox
CAS RN: 22791-64-6

4,5-DIHYDRO-1,3-BENZODIOXINE-6-AMINE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260103 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22791-64-6
  • Purity/Analytical Methods: >99.0%
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22791-64-6 / 4H-1,3-benzodioxin-6-amine

Standard CAS: 22791-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22791-64-6
Multi CAS
No
Molecular Formula
C8H9NO2
Molecular Weight
151.160000
Exact Mass
151.063329
SMILES
C1C2=C(C=CC(=C2)N)OCO1
InChI
InChI=1S/C8H9NO2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-3H,4-5,9H2
InChIKey
MUSIFRYVOVSNMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.14
TPSA
44.48

LogP / Solubility

WLOGP
1.14
MLOGP
0.99
XLogP3
0.7
Consensus LogP
0.94
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-2.84

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

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