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6436-90-4 molecular structure
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ethyl 2-(benzylamino)acetate

ChemBase ID: 67648
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
C(=O)(CNCc1ccccc1)OCC
Canonical SMILES:
CCOC(=O)CNCc1ccccc1
InChI:
InChI=1S/C11H15NO2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
InChIKey:
ULOLIZHBYWAICY-UHFFFAOYSA-N

Cite this record

CBID:67648 http://www.chembase.cn/molecule-67648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(benzylamino)acetate
IUPAC Traditional name
ethyl 2-(benzylamino)acetate
Synonyms
N-Benzylglycine ethyl ester
N-Benzylglycine ethyl ester
Ethyl 2-(benzylamino)acetate
Ethyl benzylaminoacetate
Ethyl (benzylamino)acetate
N-苄基甘氨酸乙酯
(苄基氨基)乙酸乙酯
CAS Number
6436-90-4
EC Number
229-218-6
MDL Number
MFCD00009174
Beilstein Number
2104816
PubChem SID
24848142
24891640
162033383
PubChem CID
80908

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9640043  LogD (pH = 7.4) 1.4986222 
Log P 1.51228  Molar Refractivity 54.9083 cm3
Polarizability 21.823345 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
102-104°C/1mm expand Show data source
140-142 °C/10 mmHg(lit.) expand Show data source
Flash Point
112°C(233°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.031 g/mL at 25 °C(lit.) expand Show data source
1.048 expand Show data source
Refractive Index
1.5053 expand Show data source
n20/D 1.506 expand Show data source
n20/D 1.506(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5CH2NHCH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B22704 external link
Packaging
5, 10, 50 g in glass bottle
Sigma Aldrich - 13430 external link
Other Notes
Reagent used to introduce a protected glycine by N-alkylation1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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