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CAS 131523-32-5 2-(4-chloro-benzyl)-1H-isoindole-1,3(2H)-dione molecular structure lightbox
CAS RN: 131523-32-5

2-(4-chloro-benzyl)-1H-isoindole-1,3(2H)-dione

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250827 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS131523-32-5
  • Purity/Analytical Methods: >99.0%
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131523-32-5 / 2-[(4-chlorophenyl)methyl]isoindole-1,3-dione

Standard CAS: 131523-32-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131523-32-5
Multi CAS
No
Molecular Formula
C15H10ClNO2
Molecular Weight
271.700000
Exact Mass
271.040006
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19/h1-8H,9H2
InChIKey
GFACSYOMMLFABE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
72.1
TPSA
37.38

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
3.4
Consensus LogP
3.1
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

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

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