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CAS 109523-16-2 2(S)-Aza-bicyclo[2.2.2]octane-2,3-dicarboxylic acid 2-tert-butyl ester molecular structure lightbox
CAS RN: 109523-16-2

2(S)-Aza-bicyclo[2.2.2]octane-2,3-dicarboxylic acid 2-tert-butyl ester

  • Product code: SSC-010908
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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: 0.1g, 0.25g, 1g, 5g
  • 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 109523-16-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Shenzhen Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

109523-16-2 / (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid | MFCD22397428 | 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

Standard CAS: 109523-16-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109523-16-2
Multi CAS
Yes
Molecular Formula
C13H21NO4
Molecular Weight
255.310000
Exact Mass
255.147058
SMILES
CC(C)(C)OC(=O)N1[C@@H](C2CCC1CC2)C(=O)O
InChI
InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-6-4-8(5-7-9)10(14)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9?,10-/m0/s1
InChIKey
RRRWAYWNXBSUFV-RTBKNWGFSA-N
Synonyms
2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.2]octane-3-carboxylic acid MFCD22397428 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid 2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylate 2-Azabicyclo[2.2.2]octane-2,3-dicarboxylic acid, 2-(1,1-dimethylethyl) ester

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.24
TPSA
66.84

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2
Consensus LogP
2.08
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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