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MFCD11148064 molecular structure
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methyl 2-[1-(3-hydroxyphenyl)-N-methylformamido]acetate

ChemBase ID: 270243
Molecular Formular: C11H13NO4
Molecular Mass: 223.22522
Monoisotopic Mass: 223.0844579
SMILES and InChIs

SMILES:
C(=O)(N(CC(=O)OC)C)c1cc(O)ccc1
Canonical SMILES:
COC(=O)CN(C(=O)c1cccc(c1)O)C
InChI:
InChI=1S/C11H13NO4/c1-12(7-10(14)16-2)11(15)8-4-3-5-9(13)6-8/h3-6,13H,7H2,1-2H3
InChIKey:
SIYGHEABEISEBF-UHFFFAOYSA-N

Cite this record

CBID:270243 http://www.chembase.cn/molecule-270243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[1-(3-hydroxyphenyl)-N-methylformamido]acetate
IUPAC Traditional name
methyl 2-[1-(3-hydroxyphenyl)-N-methylformamido]acetate
Synonyms
methyl 2-[1-(3-hydroxyphenyl)-N-methylformamido]acetate
MDL Number
MFCD11148064
PubChem SID
164326153
PubChem CID
28492988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69024 external link Add to cart Please log in.
Data Source Data ID
PubChem 28492988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.817142  H Acceptors
H Donor LogD (pH = 5.5) 0.5913424 
LogD (pH = 7.4) 0.5753476  Log P 0.5915503 
Molar Refractivity 57.7644 cm3 Polarizability 21.955902 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.806 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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