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CAS 80066-71-3 3-Isoquinolinecarboxylicacid,5-amino-(9CI) molecular structure lightbox
CAS RN: 80066-71-3

3-Isoquinolinecarboxylicacid,5-amino-(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260328 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS80066-71-3
  • Purity/Analytical Methods: >99.0%
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80066-71-3 / 5-aminoisoquinoline-3-carboxylic acid

Standard CAS: 80066-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80066-71-3
Multi CAS
No
Molecular Formula
C10H8N2O2
Molecular Weight
188.180000
Exact Mass
188.058578
InChI
InChI=1S/C10H8N2O2/c11-8-3-1-2-6-5-12-9(10(13)14)4-7(6)8/h1-5H,11H2,(H,13,14)
InChIKey
BUAXJCKIRCBFJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.11
TPSA
76.21

LogP / Solubility

WLOGP
1.52
MLOGP
1.33
XLogP3
1.3
Consensus LogP
1.38
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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