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CAS 1260152-40-6 5-chloro-2-(p-tolylethynyl)benzaldehyde molecular structure lightbox
CAS RN: 1260152-40-6

5-chloro-2-(p-tolylethynyl)benzaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: LINC887770
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1260152-40-6 / 5-chloro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde

Standard CAS: 1260152-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260152-40-6
Multi CAS
No
Molecular Formula
C16H11ClO
Molecular Weight
254.710000
Exact Mass
254.049843
SMILES
CC1=CC=C(C=C1)C#CC2=C(C=C(C=C2)Cl)C=O
InChI
InChI=1S/C16H11ClO/c1-12-2-4-13(5-3-12)6-7-14-8-9-16(17)10-15(14)11-18/h2-5,8-11H,1H3
InChIKey
BCJCKRMBJGJHNU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
74
TPSA
17.07

LogP / Solubility

WLOGP
3.86
MLOGP
3.4
XLogP3
4.4
Consensus LogP
3.89
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-1.53

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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