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103565-40-8 molecular structure
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methyl 3-[4-(aminomethyl)phenyl]propanoate hydrochloride

ChemBase ID: 297735
Molecular Formular: C11H16ClNO2
Molecular Mass: 229.70324
Monoisotopic Mass: 229.08695644
SMILES and InChIs

SMILES:
COC(=O)CCc1ccc(cc1)CN.Cl
Canonical SMILES:
NCc1ccc(cc1)CCC(=O)OC.Cl
InChI:
InChI=1S/C11H15NO2.ClH/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9;/h2-5H,6-8,12H2,1H3;1H
InChIKey:
DPQPQVOUGGBIGS-UHFFFAOYSA-N

Cite this record

CBID:297735 http://www.chembase.cn/molecule-297735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[4-(aminomethyl)phenyl]propanoate hydrochloride
IUPAC Traditional name
methyl 3-[4-(aminomethyl)phenyl]propanoate hydrochloride
Synonyms
3-[4-(Aminomethyl)phenyl]propionic acid methyl ester hydrochloride
Methyl 3-[4-(aminomethyl)phenyl]propionate hydrochloride
Methyl 3-(4-(aMinoMethyl)phenyl)propanoate hydrochloride
3-[4-(氨甲基)苯基]丙酸甲酯盐酸盐
CAS Number
103565-40-8
MDL Number
MFCD11113035
PubChem SID
180683266
PubChem CID
22282732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22282732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6611648  LogD (pH = 7.4) -0.72592175 
Log P 1.3272252  Molar Refractivity 55.2091 cm3
Polarizability 21.820524 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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