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CAS 58585-84-5 2-[(phenylcarbonyl)oxy]-1H-isoindole-1,3(2H)-dione molecular structure lightbox
CAS RN: 58585-84-5

2-[(phenylcarbonyl)oxy]-1H-isoindole-1,3(2H)-dione

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250722 100g In stock Tianjin Inquiry
Batchno.20251010 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250818 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250406 5g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
  • Product code: starshine_CAS58585-84-5
  • Purity/Analytical Methods: >99.0%
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58585-84-5 / (1,3-dioxoisoindol-2-yl) benzoate

Standard CAS: 58585-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58585-84-5
Multi CAS
No
Molecular Formula
C15H9NO4
Molecular Weight
267.240000
Exact Mass
267.053158
InChI
InChI=1S/C15H9NO4/c17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10/h1-9H
InChIKey
PSXVVEFTUBMHJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
68.8
TPSA
63.68

LogP / Solubility

WLOGP
2.05
MLOGP
1.82
XLogP3
2.6
Consensus LogP
2.16
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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