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4093-29-2 molecular structure
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methyl 4-acetamido-2-methoxybenzoate

ChemBase ID: 288476
Molecular Formular: C11H13NO4
Molecular Mass: 223.22522
Monoisotopic Mass: 223.0844579
SMILES and InChIs

SMILES:
O=C(OC)c1ccc(NC(=O)C)cc1OC
Canonical SMILES:
COC(=O)c1ccc(cc1OC)NC(=O)C
InChI:
InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13)
InChIKey:
OERVVBDWGVOBIS-UHFFFAOYSA-N

Cite this record

CBID:288476 http://www.chembase.cn/molecule-288476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-acetamido-2-methoxybenzoate
IUPAC Traditional name
methyl 4-acetamido-2-methoxybenzoate
Synonyms
Methyl 4-acetamido-2-methoxybenzoate
CAS Number
4093-29-2
MDL Number
MFCD00065258
PubChem SID
180674007
PubChem CID
77720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD20722 Please log in.
Data Source Data ID
PubChem 77720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.312126  H Acceptors
H Donor LogD (pH = 5.5) 1.0567619 
LogD (pH = 7.4) 1.0567614  Log P 1.0567619 
Molar Refractivity 59.4095 cm3 Polarizability 22.194992 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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