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CAS 57500-34-2 1,3-Diiminoisoindoline molecular structure lightbox
CAS RN: 57500-34-2

1,3-Diiminoisoindoline

Product Availability

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250923 100g Out of stock Inquiry
Batchno.20260308 1g Out of stock Inquiry
Batchno.20250911 25g Out of stock Inquiry
Batchno.20260606 5g Out of stock Inquiry
  • Product code: ICTD2079
  • Purity/Analytical Methods: >98.0%(T)
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57500-34-2 / 3-iminoisoindol-1-amine

Standard CAS: 57500-34-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57500-34-2
Multi CAS
Yes
Molecular Formula
C8H7N3
Molecular Weight
145.160000
Exact Mass
145.063997
InChI
InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)
InChIKey
RZVCEPSDYHAHLX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44
TPSA
62.23

LogP / Solubility

WLOGP
0.73
MLOGP
0.64
XLogP3
0.5
Consensus LogP
0.62
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
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)
-3.09

Drug-likeness / Medicinal Chemistry

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

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