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6480-87-1 molecular structure
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ethyl 2-amino-2-phenylbutanoate

ChemBase ID: 168725
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
NC(c1ccccc1)(C(=O)OCC)CC
Canonical SMILES:
CCC(c1ccccc1)(C(=O)OCC)N
InChI:
InChI=1S/C12H17NO2/c1-3-12(13,11(14)15-4-2)10-8-6-5-7-9-10/h5-9H,3-4,13H2,1-2H3
InChIKey:
JLEZVTIYNCKTNH-UHFFFAOYSA-N

Cite this record

CBID:168725 http://www.chembase.cn/molecule-168725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-2-phenylbutanoate
IUPAC Traditional name
ethyl 2-amino-2-phenylbutanoate
Synonyms
2-Amino-2-phenyl-butyric Acid Ethyl Ester
2-Amino-2-phenylbutanoic Acid Ethyl Ester
α-Amino-α-ethyl-benzeneacetic Acid Ethyl Ester
2-Ethyl-2-phenylglycine Ethyl Ester
CAS Number
6480-87-1
PubChem SID
162262857
PubChem CID
10488547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E925520 external link Add to cart
PubChem 10488547 external link
Data Source Data ID Price
TRC
E925520 external link Add to cart Please log in.
Data Source Data ID
PubChem 10488547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.72891915  LogD (pH = 7.4) 2.0963345 
Log P 2.2469442  Molar Refractivity 59.1163 cm3
Polarizability 23.664257 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E925520 external link
Intermediate in the preparation of Trimebutine metabolites.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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