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CAS 50458-77-0 Isoquinoline-3-carboxaMide molecular structure lightbox
CAS RN: 50458-77-0

Isoquinoline-3-carboxaMide

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250129 1g In stock Shanghai Inquiry
Batchno.20260512 1g In stock Shanghai Inquiry
Batchno.20260115 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250312 5g In stock Tianjin Inquiry
Batchno.20251107 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS50458-77-0
  • Purity/Analytical Methods: >99.0%
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50458-77-0 / isoquinoline-3-carboxamide

Standard CAS: 50458-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50458-77-0
Multi CAS
No
Molecular Formula
C10H8N2O
Molecular Weight
172.180000
Exact Mass
172.063663
InChI
InChI=1S/C10H8N2O/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-6H,(H2,11,13)
InChIKey
KKSZSACCVDIWIE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.26
TPSA
55.98

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.3
Consensus LogP
1.27
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-2.82

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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