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CAS 1352443-52-7 2-chloroquinoline-7-carbonitrile molecular structure lightbox
CAS RN: 1352443-52-7

2-chloroquinoline-7-carbonitrile

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260211 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1352443-52-7
  • Purity/Analytical Methods: >99.0%
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1352443-52-7 / 2-chloroquinoline-7-carbonitrile

Standard CAS: 1352443-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352443-52-7
Multi CAS
No
Molecular Formula
C10H5ClN2
Molecular Weight
188.610000
Exact Mass
188.014126
SMILES
C1=CC(=CC2=C1C=CC(=N2)Cl)C#N
InChI
InChI=1S/C10H5ClN2/c11-10-4-3-8-2-1-7(6-12)5-9(8)13-10/h1-5H
InChIKey
KNONXCPOIPNUSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
51.47
TPSA
36.68

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
2.9
Consensus LogP
2.7
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-1.91

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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