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CAS 1158758-87-2 1-Boc-3-(aminomethyl)-3-ethylazetidine molecular structure lightbox
CAS RN: 1158758-87-2

1-Boc-3-(aminomethyl)-3-ethylazetidine

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  • Product code: starshine_CAS1158758-87-2
  • Purity/Analytical Methods: >99.0%
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1158758-87-2 / tert-butyl 3-(aminomethyl)-3-ethylazetidine-1-carboxylate

TERT-BUTYL 3-(AMINOMETHYL)-3-ETHYLAZETIDINE-1-CARBOXYLATE | RefChem:893019 | 988-997-7

Standard CAS: 1158758-87-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1158758-87-2
Multi CAS
No
Molecular Formula
C11H22N2O2
Molecular Weight
214.300000
Exact Mass
214.168128
SMILES
CCC1(CN(C1)C(=O)OC(C)(C)C)CN
InChI
InChI=1S/C11H22N2O2/c1-5-11(6-12)7-13(8-11)9(14)15-10(2,3)4/h5-8,12H2,1-4H3
InChIKey
UMIOUCAYFXZLSB-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 3-(AMINOMETHYL)-3-ETHYLAZETIDINE-1-CARBOXYLATE RefChem:893019 988-997-7 1-BOC-3-(AMINOMETHYL)-3-ETHYLAZETIDINE MFCD12408561

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.59
TPSA
55.56

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1
Consensus LogP
1.33
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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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