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CAS 99027-90-4 Tert-Butyl 2-Oxa-3-Azabicyclo[2.2.1]Hept-5-Ene-3-Carboxylate molecular structure lightbox
CAS RN: 99027-90-4

Tert-Butyl 2-Oxa-3-Azabicyclo[2.2.1]Hept-5-Ene-3-Carboxylate

  • Product code: SSC-212969
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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 99027-90-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

99027-90-4 / tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

Standard CAS: 99027-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
99027-90-4
Multi CAS
No
Molecular Formula
C10H15NO3
Molecular Weight
197.230000
Exact Mass
197.105193
InChI
InChI=1S/C10H15NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h4-5,7-8H,6H2,1-3H3
InChIKey
JKCMHTNELDNMNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.49
TPSA
38.77

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
1.6
Consensus LogP
1.7
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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