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13049-01-9 molecular structure
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propyl 2-aminoacetate hydrochloride

ChemBase ID: 297455
Molecular Formular: C5H12ClNO2
Molecular Mass: 153.60728
Monoisotopic Mass: 153.05565631
SMILES and InChIs

SMILES:
CCCOC(=O)CN.Cl
Canonical SMILES:
CCCOC(=O)CN.Cl
InChI:
InChI=1S/C5H11NO2.ClH/c1-2-3-8-5(7)4-6;/h2-4,6H2,1H3;1H
InChIKey:
YDBMNSABUROTEK-UHFFFAOYSA-N

Cite this record

CBID:297455 http://www.chembase.cn/molecule-297455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl 2-aminoacetate hydrochloride
IUPAC Traditional name
propyl 2-aminoacetate hydrochloride
Synonyms
n-Propyl glycinate hydrochloride
Glycine n-propyl ester hydrochloride
甘氨酸正丙酯.盐酸盐
CAS Number
13049-01-9
EC Number
235-925-0
MDL Number
MFCD00151829
PubChem SID
180682986
PubChem CID
2759254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 2759254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7074058  LogD (pH = 7.4) -0.29500574 
Log P -0.12225115  Molar Refractivity 30.0451 cm3
Polarizability 12.24825 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
78-80°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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