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CAS 956-92-3 1H-Isoindol-1-one, 3-(4-chlorophenyl)-2,3-dihydro-3-hydroxy- molecular structure lightbox
CAS RN: 956-92-3

1H-Isoindol-1-one, 3-(4-chlorophenyl)-2,3-dihydro-3-hydroxy-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 100mg / 250mg / 500mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS956-92-3
  • Purity/Analytical Methods: >99.0%
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956-92-3 / 3-(4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one

Standard CAS: 956-92-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
956-92-3
Multi CAS
No
Molecular Formula
C14H10CLNO2
Molecular Weight
259.690000
Exact Mass
259.040006
InChI
InChI=1S/C14H10ClNO2/c15-10-7-5-9(6-8-10)14(18)12-4-2-1-3-11(12)13(17)16-14/h1-8,18H,(H,16,17)
InChIKey
IVITWRDKZBYCCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.36
TPSA
49.33

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.3
Consensus LogP
2.2
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly 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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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