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CAS 1363381-44-5 (1,1-Dioxo-2,3-dihydro-1H-benzo[b]thiophen-6-yl)MethylaMine molecular structure lightbox
CAS RN: 1363381-44-5

(1,1-Dioxo-2,3-dihydro-1H-benzo[b]thiophen-6-yl)MethylaMine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250302 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1363381-44-5
  • Purity/Analytical Methods: >99.0%
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1363381-44-5 / (1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)methanamine

Standard CAS: 1363381-44-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1363381-44-5
Multi CAS
No
Molecular Formula
C9H11NO2S
Molecular Weight
197.260000
Exact Mass
197.051050
SMILES
C1CS(=O)(=O)C2=C1C=CC(=C2)CN
InChI
InChI=1S/C9H11NO2S/c10-6-7-1-2-8-3-4-13(11,12)9(8)5-7/h1-2,5H,3-4,6,10H2
InChIKey
ILRFVMUJNYMFHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.09
TPSA
60.16

LogP / Solubility

WLOGP
0.48
MLOGP
0.42
XLogP3
0.1
Consensus LogP
0.33
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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