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CAS 1416445-16-3 (R)-TERT-BUTYL 6-(AMINOMETHYL)-2,2-DIMETHYLMORPHOLINE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 1416445-16-3

(R)-TERT-BUTYL 6-(AMINOMETHYL)-2,2-DIMETHYLMORPHOLINE-4-CARBOXYLATE

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  • Product code: starshine_CAS1416445-16-3
  • Purity/Analytical Methods: >99.0%
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1416445-16-3 / tert-butyl (6R)-6-(aminomethyl)-2,2-dimethylmorpholine-4-carboxylate

Standard CAS: 1416445-16-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1416445-16-3
Multi CAS
No
Molecular Formula
C12H24N2O3
Molecular Weight
244.330000
Exact Mass
244.178693
SMILES
CC1(CN(C[C@H](O1)CN)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C12H24N2O3/c1-11(2,3)17-10(15)14-7-9(6-13)16-12(4,5)8-14/h9H,6-8,13H2,1-5H3/t9-/m1/s1
InChIKey
PIUUZWSTMDXOAS-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.81
TPSA
64.79

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
0.5
Consensus LogP
1.02
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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