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CAS 1199942-73-8 3-Amino-6-Aza-Bicyclo[3.2.1]Octane-6-Carboxylic Acid Tert-Butyl Ester molecular structure lightbox
CAS RN: 1199942-73-8

3-Amino-6-Aza-Bicyclo[3.2.1]Octane-6-Carboxylic Acid Tert-Butyl Ester

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Batchno.20250122 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1199942-73-8
  • Purity/Analytical Methods: >99.0%
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1199942-73-8 / tert-butyl 3-amino-6-azabicyclo[3.2.1]octane-6-carboxylate

tert-butyl 3-amino-6-azabicyclo[3.2.1]octane-6-carboxylate | Tert-butyl 3-amino-6-azabicyclo(3.2.1)octane-6-carboxylate | RefChem:893243

Standard CAS: 1199942-73-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1199942-73-8
Multi CAS
No
Molecular Formula
C12H22N2O2
Molecular Weight
226.320000
Exact Mass
226.168128
SMILES
CC(C)(C)OC(=O)N1CC2CC(CC1C2)N
InChI
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-8-4-9(13)6-10(14)5-8/h8-10H,4-7,13H2,1-3H3
InChIKey
NJWVSZHCSYPIMS-UHFFFAOYSA-N
Synonyms
tert-butyl 3-amino-6-azabicyclo[3.2.1]octane-6-carboxylate Tert-butyl 3-amino-6-azabicyclo(3.2.1)octane-6-carboxylate RefChem:893243 850-217-7 3-Amino-6-aza-bicyclo[3.2.1]octane-6-carboxylic acid tert-butyl ester

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.04
TPSA
55.56

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1.2
Consensus LogP
1.49
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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