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CAS 368441-44-5 2-tert-butyl 5-methyl isoindoline-2,5-dicarboxylate molecular structure lightbox
CAS RN: 368441-44-5

2-tert-butyl 5-methyl isoindoline-2,5-dicarboxylate

  • Product code: SSC-144097
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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: 0
  • 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 368441-44-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 0 0 Out of Stock Shanghai Inquiry

368441-44-5 / 2-O-tert-butyl 5-O-methyl 1,3-dihydroisoindole-2,5-dicarboxylate

Standard CAS: 368441-44-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
368441-44-5
Multi CAS
Yes
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
InChI
InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-8-11-6-5-10(13(17)19-4)7-12(11)9-16/h5-7H,8-9H2,1-4H3
InChIKey
YPRDEEKSHOAQTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
73.26
TPSA
55.84

LogP / Solubility

WLOGP
2.72
MLOGP
2.41
XLogP3
2
Consensus LogP
2.38
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.48

Drug-likeness / Medicinal Chemistry

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

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