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CAS 1556231-57-2 3-bromoquinoline-8-carbaldehyde molecular structure lightbox
CAS RN: 1556231-57-2

3-bromoquinoline-8-carbaldehyde

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260325 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1556231-57-2
  • Purity/Analytical Methods: >99.0%
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1556231-57-2 / 3-bromoquinoline-8-carbaldehyde

Standard CAS: 1556231-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1556231-57-2
Multi CAS
No
Molecular Formula
C10H6BrNO
Molecular Weight
236.060000
Exact Mass
234.963280
SMILES
C1=CC2=CC(=CN=C2C(=C1)C=O)Br
InChI
InChI=1S/C10H6BrNO/c11-9-4-7-2-1-3-8(6-13)10(7)12-5-9/h1-6H
InChIKey
AXABLSRVYDFNNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.83
TPSA
29.96

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.3
Consensus LogP
2.53
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.17

Drug-likeness / Medicinal Chemistry

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

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