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943060-59-1 molecular structure
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tert-butyl N-(azetidin-3-yl)-N-methylcarbamate hydrochloride

ChemBase ID: 54947
Molecular Formular: C9H19ClN2O2
Molecular Mass: 222.71236
Monoisotopic Mass: 222.11350554
SMILES and InChIs

SMILES:
C(=O)(N(C1CNC1)C)OC(C)(C)C.Cl
Canonical SMILES:
CN(C(=O)OC(C)(C)C)C1CNC1.Cl
InChI:
InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11(4)7-5-10-6-7;/h7,10H,5-6H2,1-4H3;1H
InChIKey:
VASMJPUWUNCMPT-UHFFFAOYSA-N

Cite this record

CBID:54947 http://www.chembase.cn/molecule-54947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(azetidin-3-yl)-N-methylcarbamate hydrochloride
IUPAC Traditional name
tert-butyl N-(azetidin-3-yl)-N-methylcarbamate hydrochloride
Synonyms
3-Boc-3-methylamino azetidine hydrochloride
tert-Butyl azetidin-3-yl(methyl)carbamate hydrochloride
CAS Number
943060-59-1
577777-20-9
MDL Number
MFCD12963843
PubChem SID
162059710
PubChem CID
53486267

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53486267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.467575  LogD (pH = 7.4) -1.0744399 
Log P 0.6141533  Molar Refractivity 50.1141 cm3
Polarizability 20.017399 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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