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CAS 78886-54-1 4-nitroisoquinolin-1-aMine molecular structure lightbox
CAS RN: 78886-54-1

4-nitroisoquinolin-1-aMine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250529 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS78886-54-1
  • Purity/Analytical Methods: >99.0%
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78886-54-1 / 4-nitroisoquinolin-1-amine

Standard CAS: 78886-54-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78886-54-1
Multi CAS
No
Molecular Formula
C9H7N3O2
Molecular Weight
189.170000
Exact Mass
189.053826
InChI
InChI=1S/C9H7N3O2/c10-9-7-4-2-1-3-6(7)8(5-11-9)12(13)14/h1-5H,(H2,10,11)
InChIKey
WXHUUCJIMGGFHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.81
TPSA
82.05

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
1.6
Consensus LogP
1.62
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

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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