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CAS 905274-26-2 tert-Butyl 5-iodoisoindoline-2-carboxylate molecular structure lightbox
CAS RN: 905274-26-2

tert-Butyl 5-iodoisoindoline-2-carboxylate

  • Product code: SSC-203040
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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: 0.25g
  • 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 905274-26-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

905274-26-2 / tert-butyl 5-iodo-1,3-dihydroisoindole-2-carboxylate

Standard CAS: 905274-26-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
905274-26-2
Multi CAS
No
Molecular Formula
C13H16InO2
Molecular Weight
345.180000
Exact Mass
345.022580
InChI
InChI=1S/C13H16INO2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8H2,1-3H3
InChIKey
WTBUNFUVVOCOAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
74.64
TPSA
29.54

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
2.8
Consensus LogP
3.16
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

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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