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CAS 4443-26-9 6-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-HEXANOIC ACID molecular structure lightbox
CAS RN: 4443-26-9

6-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-HEXANOIC ACID

  • Product code: SSC-152443
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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: ＞97%
  • 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 4443-26-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

4443-26-9 / 6-(1,3-dioxoisoindol-2-yl)hexanoic acid

Standard CAS: 4443-26-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4443-26-9
Multi CAS
Yes
Molecular Formula
C14H15NO4
Molecular Weight
261.270000
Exact Mass
261.100108
InChI
InChI=1S/C14H15NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)
InChIKey
QJDSLDWVMCWWCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.91
TPSA
74.68

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
2.1
Consensus LogP
1.91
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

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

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