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CAS 84468-24-6 1-(5-ISOQUINOLINESULFONYL)PIPERAZINE, DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 84468-24-6

1-(5-ISOQUINOLINESULFONYL)PIPERAZINE, DIHYDROCHLORIDE

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7 package records3 with current stock2 grade groups
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Batchno.20251019 100mg In stock Inquiry
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  • Product code: starshine_CAS84468-24-6
  • Purity/Analytical Methods: >99.0%
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84468-24-6 / 5-piperazin-1-ylsulfonylisoquinoline

Standard CAS: 84468-24-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84468-24-6
Multi CAS
Yes
Molecular Formula
C13H15N3O2S
Molecular Weight
277.340000
Exact Mass
277.088498
InChI
InChI=1S/C13H15N3O2S/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13/h1-5,10,14H,6-9H2
InChIKey
UPTYCYWTFGTCCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.37
TPSA
62.3

LogP / Solubility

WLOGP
0.83
MLOGP
0.74
XLogP3
0.6
Consensus LogP
0.72
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.82

Drug-likeness / Medicinal Chemistry

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

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