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CAS 1461706-82-0 tert-butyl N-{5-aminobicyclo[3.1.1]heptan-1-yl}carbamate hydrochloride molecular structure lightbox
CAS RN: 1461706-82-0

tert-butyl N-{5-aminobicyclo[3.1.1]heptan-1-yl}carbamate hydrochloride

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  • Product code: starshine_CAS1461706-82-0
  • Purity/Analytical Methods: >99.0%
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1461706-82-0 / tert-butyl N-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamate;hydrochloride

Standard CAS: 1461706-82-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1461706-82-0
Multi CAS
No
Molecular Formula
C12H23ClN2O2
Molecular Weight
262.770000
Exact Mass
262.144806
SMILES
CC(C)(C)OC(=O)NC12CCCC(C1)(C2)N.Cl
InChI
InChI=1S/C12H22N2O2.ClH/c1-10(2,3)16-9(15)14-12-6-4-5-11(13,7-12)8-12;/h4-8,13H2,1-3H3,(H,14,15);1H
InChIKey
RWWSGJYWQGVSKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.35
TPSA
64.35

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
2.35
Consensus LogP
2.26
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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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