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21911-84-2 molecular structure
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methyl 3-(phenylamino)propanoate

ChemBase ID: 35847
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C(=O)(CCNc1ccccc1)OC
Canonical SMILES:
COC(=O)CCNc1ccccc1
InChI:
InChI=1S/C10H13NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKey:
TWAMXXLZDQNMCF-UHFFFAOYSA-N

Cite this record

CBID:35847 http://www.chembase.cn/molecule-35847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(phenylamino)propanoate
IUPAC Traditional name
methyl 3-(phenylamino)propanoate
Synonyms
Methyl 3-anilinopropanoate
methyl N-phenyl-beta-alaninate
methyl 3-(phenylamino)propanoate
3-PhenylaMino-propionic acid Methyl ester
CAS Number
21911-84-2
MDL Number
MFCD00089334
PubChem SID
160999154
PubChem CID
89103

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2401453  LogD (pH = 7.4) 1.306006 
Log P 1.3069141  Molar Refractivity 51.8049 cm3
Polarizability 19.598566 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)
Partition Coefficient
1.41 expand Show data source
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
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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