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325775-44-8 molecular structure
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tert-butyl 3-(aminomethyl)azetidine-1-carboxylate

ChemBase ID: 54949
Molecular Formular: C9H18N2O2
Molecular Mass: 186.25142
Monoisotopic Mass: 186.13682783
SMILES and InChIs

SMILES:
C1C(CN1C(=O)OC(C)(C)C)CN
Canonical SMILES:
NCC1CN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6,10H2,1-3H3
InChIKey:
XSJPKMUFBHSIRA-UHFFFAOYSA-N

Cite this record

CBID:54949 http://www.chembase.cn/molecule-54949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate
Synonyms
tert-Butyl 3-(aminomethyl)azetidine-1-carboxylate
3-(Aminomethyl)-1-(tert-butoxycarbonyl)azetidine
3-(Aminomethyl)azetidine, N1-BOC protected
1-Boc-3-Aminomethylazetidine
1-Boc-(3-Aminomethyl)azetidine
1-tert-Butoxycarbonyl-3-(aminomethyl)azetidine
1-Boc-3-(aminomethyl)azetidine
tert-Butyl 3-(methylamino)azetidine-1-carboxylate
1-Boc-3-(methylamino)azetidine
3-Aminomethyl-azetidine-1-carboxylic acid tert-butyl ester
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate
1-Boc-3-(氨甲基)吖丁啶
CAS Number
325775-44-8
454703-20-9
MDL Number
MFCD08752496
MFCD01861762
PubChem SID
162059712
PubChem CID
10679125

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 20.017399 Å3 Polar Surface Area 55.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) -2.8315692  LogD (pH = 7.4) -2.08886 
Log P 0.17559168  Molar Refractivity 50.2267 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.906 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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