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CAS 832730-58-2 2-(1,3-Dihydroxypropan-2-yl)isoindoline-1,3-dione molecular structure lightbox
CAS RN: 832730-58-2

2-(1,3-Dihydroxypropan-2-yl)isoindoline-1,3-dione

  • Product code: SSC-191152
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 832730-58-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

832730-58-2 / 2-(1,3-dihydroxypropan-2-yl)isoindole-1,3-dione

Standard CAS: 832730-58-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
832730-58-2
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
InChI
InChI=1S/C11H11NO4/c13-5-7(6-14)12-10(15)8-3-1-2-4-9(8)11(12)16/h1-4,7,13-14H,5-6H2
InChIKey
NYNGWADTWJVQBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.9
TPSA
77.84

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.32
Consensus LogP
-0.23
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.33

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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