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16652-64-5 molecular structure
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2-amino-3-[4-(benzyloxy)phenyl]propanoic acid

ChemBase ID: 34862
Molecular Formular: C16H17NO3
Molecular Mass: 271.31108
Monoisotopic Mass: 271.12084341
SMILES and InChIs

SMILES:
C(=O)(C(Cc1ccc(OCc2ccccc2)cc1)N)O
Canonical SMILES:
NC(C(=O)O)Cc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)
InChIKey:
KAFHLONDOVSENM-UHFFFAOYSA-N

Cite this record

CBID:34862 http://www.chembase.cn/molecule-34862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-[4-(benzyloxy)phenyl]propanoic acid
IUPAC Traditional name
2-amino-3-[4-(benzyloxy)phenyl]propanoic acid
Synonyms
2-Amino-3-[4-(benzyloxy)phenyl]propanoic acid
CAS Number
16652-64-5
MDL Number
MFCD00063072
PubChem SID
160998169
PubChem CID
86047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
037629 external link Add to cart Please log in.
Data Source Data ID
PubChem 86047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9508076  H Acceptors
H Donor LogD (pH = 5.5) 0.38191238 
LogD (pH = 7.4) 0.3785746  Log P 0.3818868 
Molar Refractivity 76.1921 cm3 Polarizability 29.993883 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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