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CAS 151792-53-9 (6R,7S)-2-BOC-2-AZA-BICYCLO[2.2.1]HEPT-5-EN-3-ONE molecular structure lightbox
CAS RN: 151792-53-9

(6R,7S)-2-BOC-2-AZA-BICYCLO[2.2.1]HEPT-5-EN-3-ONE

  • Product code: SSC-061601
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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 151792-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

151792-53-9 / tert-butyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

Standard CAS: 151792-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151792-53-9
Multi CAS
No
Molecular Formula
C11H15NO3
Molecular Weight
209.240000
Exact Mass
209.105193
SMILES
CC(C)(C)OC(=O)N1[C@@H]2C[C@H](C1=O)C=C2
InChI
InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13/h4-5,7-8H,6H2,1-3H3/t7-,8+/m1/s1
InChIKey
NQIZWJGHIYDHRL-SFYZADRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.12
TPSA
46.61

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.4
Consensus LogP
1.54
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately 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)
-2.78

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
4.5

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