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340291-79-4 molecular structure
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methyl 5-(benzyloxy)-2-acetamidobenzoate

ChemBase ID: 159127
Molecular Formular: C17H17NO4
Molecular Mass: 299.32118
Monoisotopic Mass: 299.11575803
SMILES and InChIs

SMILES:
c1cc(c(cc1OCc1ccccc1)C(=O)OC)NC(=O)C
Canonical SMILES:
COC(=O)c1cc(OCc2ccccc2)ccc1NC(=O)C
InChI:
InChI=1S/C17H17NO4/c1-12(19)18-16-9-8-14(10-15(16)17(20)21-2)22-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,19)
InChIKey:
NMGNTUSTMIVJOX-UHFFFAOYSA-N

Cite this record

CBID:159127 http://www.chembase.cn/molecule-159127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(benzyloxy)-2-acetamidobenzoate
IUPAC Traditional name
methyl 5-(benzyloxy)-2-acetamidobenzoate
Synonyms
2-(Acetylamino)-5-(phenylmethoxy)-benzoic Acid Methyl Ester
CAS Number
340291-79-4
PubChem SID
162253262
PubChem CID
69232555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A168270 external link Add to cart
PubChem 69232555 external link
Data Source Data ID Price
TRC
A168270 external link Add to cart Please log in.
Data Source Data ID
PubChem 69232555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.820445  H Acceptors
H Donor LogD (pH = 5.5) 3.431235 
LogD (pH = 7.4) 3.4312334  Log P 3.431235 
Molar Refractivity 84.0221 cm3 Polarizability 31.739325 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
Red Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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