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CAS 1949805-90-6 exo-3-Amino-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid benzyl ester molecular structure lightbox
CAS RN: 1949805-90-6

exo-3-Amino-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid benzyl ester

  • Product code: SSC-091938
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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 1949805-90-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1949805-90-6 / benzyl (1R,5S)-3-amino-9-azabicyclo[3.3.1]nonane-9-carboxylate

Standard CAS: 1949805-90-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1949805-90-6
Multi CAS
No
Molecular Formula
C16H22N2O2
Molecular Weight
274.360000
Exact Mass
274.168128
SMILES
C1C[C@@H]2CC(C[C@H](C1)N2C(=O)OCC3=CC=CC=C3)N
InChI
InChI=1S/C16H22N2O2/c17-13-9-14-7-4-8-15(10-13)18(14)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,17H2/t13?,14-,15+
InChIKey
NGAGLLKONFYUIP-GOOCMWNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.1
TPSA
55.56

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
2.2
Consensus LogP
2.41
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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