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CAS 1823368-22-4 5-Bromoisothiazolo[3,4-b]pyridin-3-amine molecular structure lightbox
CAS RN: 1823368-22-4

5-Bromoisothiazolo[3,4-b]pyridin-3-amine

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Batchno.20251207 100mg Out of stock Inquiry
  • Product code: starshine_CAS1823368-22-4
  • Purity/Analytical Methods: >99.0%
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1823368-22-4 / 5-bromo-[1,2]thiazolo[3,4-b]pyridin-3-amine

Standard CAS: 1823368-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823368-22-4
Multi CAS
No
Molecular Formula
C6H4BrN3S
Molecular Weight
230.090000
Exact Mass
228.930930
SMILES
C1=C(C=NC2=NSC(=C21)N)Br
InChI
InChI=1S/C6H4BrN3S/c7-3-1-4-5(8)11-10-6(4)9-2-3/h1-2H,8H2
InChIKey
MWJZKJHJNGWRNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.53
TPSA
51.8

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
1.9
Consensus LogP
1.91
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

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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