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CAS 120578-03-2 3-(2-(7-CHLOROQUINOLINE-2-YL)-(E)-VINYL)BENZALDEHYDE molecular structure lightbox
CAS RN: 120578-03-2

3-(2-(7-CHLOROQUINOLINE-2-YL)-(E)-VINYL)BENZALDEHYDE

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260120 1g Out of stock 8-10 business days Inquiry
Batchno.20260106 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS120578-03-2
  • Purity/Analytical Methods: >99.0%
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120578-03-2 / 3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde

(E)-3-[2-(7-CHLORO-2-QUINOLINYL)ETHENYL]BENZALDEHYDE | 3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde | DTXSID50923472

Standard CAS: 120578-03-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120578-03-2
Multi CAS
Yes
Molecular Formula
C18H12ClNO
Molecular Weight
293.700000
Exact Mass
293.060742
SMILES
C1=CC(=CC(=C1)C=O)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2
InChI
InChI=1S/C18H12ClNO/c19-16-7-5-15-6-9-17(20-18(15)11-16)8-4-13-2-1-3-14(10-13)12-21/h1-12H/b8-4+
InChIKey
JTRDWIOIDMLMNN-XBXARRHUSA-N
Synonyms
(E)-3-[2-(7-CHLORO-2-QUINOLINYL)ETHENYL]BENZALDEHYDE 3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]benzaldehyde DTXSID50923472 (E)-3-(2-(7-chloro-2-quinolinyl)ethenyl)benzaldehyde 3-((E)-2-(7-chloroquinolin-2-yl)ethenyl)benzaldehyde

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
87.51
TPSA
29.96

LogP / Solubility

WLOGP
4.87
MLOGP
4.3
XLogP3
4.6
Consensus LogP
4.59
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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