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CAS 3588-64-5 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid molecular structure lightbox
CAS RN: 3588-64-5

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid

  • Product code: SSC-142956
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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 3588-64-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

3588-64-5 / 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

Standard CAS: 3588-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3588-64-5
Multi CAS
No
Molecular Formula
C17H13NO4
Molecular Weight
295.290000
Exact Mass
295.084458
InChI
InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)
InChIKey
VAYRSTHMTWUHGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.51
TPSA
74.68

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
2.5
Consensus LogP
2.08
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

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
3

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