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CAS 253801-15-9 N-BOC-5-FORMYLISOINDOLINE molecular structure lightbox
CAS RN: 253801-15-9

N-BOC-5-FORMYLISOINDOLINE

  • Product code: SSC-121308
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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 253801-15-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

253801-15-9 / tert-butyl 5-formyl-1,3-dihydroisoindole-2-carboxylate

Standard CAS: 253801-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
253801-15-9
Multi CAS
No
Molecular Formula
C14H17NO3
Molecular Weight
247.290000
Exact Mass
247.120843
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)C=O
InChI
InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-7-11-5-4-10(9-16)6-12(11)8-15/h4-6,9H,7-8H2,1-3H3
InChIKey
JKJAWMQWNCXRLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
67.31
TPSA
46.61

LogP / Solubility

WLOGP
2.75
MLOGP
2.43
XLogP3
1.6
Consensus LogP
2.26
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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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