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162104083 molecular structure
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methyl 2-[(2-methylphenyl)formamido]acetate

ChemBase ID: 72249
Molecular Formular: C11H13NO3
Molecular Mass: 207.22582
Monoisotopic Mass: 207.08954328
SMILES and InChIs

SMILES:
C(=O)(c1c(C)cccc1)NCC(=O)OC
Canonical SMILES:
COC(=O)CNC(=O)c1ccccc1C
InChI:
InChI=1S/C11H13NO3/c1-8-5-3-4-6-9(8)11(14)12-7-10(13)15-2/h3-6H,7H2,1-2H3,(H,12,14)
InChIKey:
MAMKIKKUMOLVSD-UHFFFAOYSA-N

Cite this record

CBID:72249 http://www.chembase.cn/molecule-72249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[(2-methylphenyl)formamido]acetate
IUPAC Traditional name
methyl 2-[(2-methylphenyl)formamido]acetate
Synonyms
Methyl N-(2-methylbenzoyl)glycinate
PubChem SID
162104083
PubChem CID
669124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077872 external link Add to cart Please log in.
Data Source Data ID
PubChem 669124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.258863  H Acceptors
H Donor LogD (pH = 5.5) 1.1848608 
LogD (pH = 7.4) 1.184861  Log P 1.184861 
Molar Refractivity 55.928 cm3 Polarizability 21.237383 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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