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CAS 179985-52-5 1-ACETAMIDO-4-CYANO-3-METHYLISOQUINOLINE molecular structure lightbox
CAS RN: 179985-52-5

1-ACETAMIDO-4-CYANO-3-METHYLISOQUINOLINE

Product Availability

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250511 100mg In stock Inquiry
Batchno.20250521 25mg In stock Inquiry
Batchno.20250902 5mg In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260517 100mg / 250mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS179985-52-5
  • Purity/Analytical Methods: >99.0%
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179985-52-5 / N-(4-cyano-3-methylisoquinolin-1-yl)acetamide

Standard CAS: 179985-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179985-52-5
Multi CAS
No
Molecular Formula
C13H11N3O
Molecular Weight
225.250000
Exact Mass
225.090212
SMILES
CC1=C(C2=CC=CC=C2C(=N1)NC(=O)C)C#N
InChI
InChI=1S/C13H11N3O/c1-8-12(7-14)10-5-3-4-6-11(10)13(15-8)16-9(2)17/h3-6H,1-2H3,(H,15,16,17)
InChIKey
SRNACQXBALMDDC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.5
TPSA
65.78

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
1.7
Consensus LogP
2.05
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly 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)
-2.41

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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