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CAS 1369237-31-9 tert-Butyl 4-methyl-1,4,9-triazaspiro[5.5]undecane-1-carboxylate molecular structure lightbox
CAS RN: 1369237-31-9

tert-Butyl 4-methyl-1,4,9-triazaspiro[5.5]undecane-1-carboxylate

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1369237-31-9 / tert-butyl 4-methyl-1,4,9-triazaspiro[5.5]undecane-1-carboxylate

tert-butyl 4-methyl-1,4,9-triazaspiro[5.5]undecane-1-carboxylate | tert-butyl 4-methyl-1,4,9-triazaspiro(5.5)undecane-1-carboxylate | RefChem:894085

Standard CAS: 1369237-31-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1369237-31-9
Multi CAS
No
Molecular Formula
C14H27N3O2
Molecular Weight
269.380000
Exact Mass
269.210327
SMILES
CC(C)(C)OC(=O)N1CCN(CC12CCNCC2)C
InChI
InChI=1S/C14H27N3O2/c1-13(2,3)19-12(18)17-10-9-16(4)11-14(17)5-7-15-8-6-14/h15H,5-11H2,1-4H3
InChIKey
WKNCBMRSJIEXIG-UHFFFAOYSA-N
Synonyms
tert-butyl 4-methyl-1,4,9-triazaspiro[5.5]undecane-1-carboxylate tert-butyl 4-methyl-1,4,9-triazaspiro(5.5)undecane-1-carboxylate RefChem:894085 819-082-1 MFCD22033077

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.27
TPSA
44.81

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
0.9
Consensus LogP
1.11
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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