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700834-18-0 molecular structure
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methyl 4-formamido-3-methoxybenzoate

ChemBase ID: 50763
Molecular Formular: C10H11NO4
Molecular Mass: 209.19864
Monoisotopic Mass: 209.06880784
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(NC=O)cc1)OC)OC
Canonical SMILES:
O=CNc1ccc(cc1OC)C(=O)OC
InChI:
InChI=1S/C10H11NO4/c1-14-9-5-7(10(13)15-2)3-4-8(9)11-6-12/h3-6H,1-2H3,(H,11,12)
InChIKey:
GBCVHNFCUTULQV-UHFFFAOYSA-N

Cite this record

CBID:50763 http://www.chembase.cn/molecule-50763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-formamido-3-methoxybenzoate
IUPAC Traditional name
methyl 4-formamido-3-methoxybenzoate
Synonyms
Methyl 4-(formylamino)-3-methoxybenzenecarboxylate
CAS Number
700834-18-0
MDL Number
MFCD09991719
PubChem SID
162055526
PubChem CID
23085082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23085082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.665274  H Acceptors
H Donor LogD (pH = 5.5) 1.0080632 
LogD (pH = 7.4) 1.0080609  Log P 1.0080632 
Molar Refractivity 54.919 cm3 Polarizability 20.365925 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)
Melting Point
132 - 134 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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