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CAS 500351-80-4 7-AMINO-5,6-DIMETHOXY-3 H-ISOBENZOFURAN-1-ONE molecular structure lightbox
CAS RN: 500351-80-4

7-AMINO-5,6-DIMETHOXY-3 H-ISOBENZOFURAN-1-ONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250916 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS500351-80-4
  • Purity/Analytical Methods: >99.0%
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500351-80-4 / 7-amino-5,6-dimethoxy-3H-2-benzofuran-1-one

Standard CAS: 500351-80-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
500351-80-4
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
InChI
InChI=1S/C10H11NO4/c1-13-6-3-5-4-15-10(12)7(5)8(11)9(6)14-2/h3H,4,11H2,1-2H3
InChIKey
KUNPCEKGOXJTMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.08
TPSA
70.78

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
1.2
Consensus LogP
1
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-3.32

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

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