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CAS 1785002-28-9 4-chloroquinoline-7-carbaldehyde molecular structure lightbox
CAS RN: 1785002-28-9

4-chloroquinoline-7-carbaldehyde

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Batchno.20250227 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1785002-28-9
  • Purity/Analytical Methods: >99.0%
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1785002-28-9 / 4-chloroquinoline-7-carbaldehyde

Standard CAS: 1785002-28-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1785002-28-9
Multi CAS
No
Molecular Formula
C10H6ClNO
Molecular Weight
191.610000
Exact Mass
191.013792
SMILES
C1=CC2=C(C=CN=C2C=C1C=O)Cl
InChI
InChI=1S/C10H6ClNO/c11-9-3-4-12-10-5-7(6-13)1-2-8(9)10/h1-6H
InChIKey
NTLCAGGRCRJARZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.14
TPSA
29.96

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-1.97

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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