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CAS 1363380-89-5 Ethyl 7-(Boc-aMino)-9-azabicyclo[3.3.1]nonane-3-carboxylate molecular structure lightbox
CAS RN: 1363380-89-5

Ethyl 7-(Boc-aMino)-9-azabicyclo[3.3.1]nonane-3-carboxylate

  • Product code: SSC-045295
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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: ≥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 1363380-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1363380-89-5 / ethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylate

Standard CAS: 1363380-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1363380-89-5
Multi CAS
No
Molecular Formula
C16H28N2O4
Molecular Weight
312.400000
Exact Mass
312.204907
SMILES
CCOC(=O)C1CC2CC(CC(C1)N2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H28N2O4/c1-5-21-14(19)10-6-11-8-13(9-12(7-10)17-11)18-15(20)22-16(2,3)4/h10-13,17H,5-9H2,1-4H3,(H,18,20)
InChIKey
CJVDJLFJSOWZOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.46
TPSA
76.66

LogP / Solubility

WLOGP
1.97
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.87
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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