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CAS 1177141-67-1 N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulfonamide Dihydrochloride molecular structure lightbox
CAS RN: 1177141-67-1

N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulfonamide Dihydrochloride

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  • Product code: starshine_CAS1177141-67-1
  • Purity/Analytical Methods: >99.0%
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1177141-67-1 / N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide;dihydrochloride

CKI-7 dihydrochloride | N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE DIHYDROCHLORIDE | CKI 7 Dihydrochloride

Standard CAS: 1177141-67-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1177141-67-1
Multi CAS
Yes
Molecular Formula
C11H14Cl3N3O2S
Molecular Weight
358.700000
Exact Mass
356.987231
SMILES
C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl.Cl.Cl
InChI
InChI=1S/C11H12ClN3O2S.2ClH/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10;;/h1-3,5,7,15H,4,6,13H2;2*1H
InChIKey
JUAVTXYOCISSSL-UHFFFAOYSA-N
Synonyms
CKI-7 dihydrochloride N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE DIHYDROCHLORIDE CKI 7 Dihydrochloride N-(2-Aminoethyl)-5-chloro-8-isoquinolinesulfonamide dihydrochloride N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide;dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.49
TPSA
85.08

LogP / Solubility

WLOGP
1.97
MLOGP
1.75
XLogP3
1.97
Consensus LogP
1.9
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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