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159768-51-1 molecular structure
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methyl 2-amino-4-fluoro-5-methoxybenzoate

ChemBase ID: 65453
Molecular Formular: C9H10FNO3
Molecular Mass: 199.1790032
Monoisotopic Mass: 199.06447141
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)OC)F)N)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(OC)c(cc1N)F
InChI:
InChI=1S/C9H10FNO3/c1-13-8-3-5(9(12)14-2)7(11)4-6(8)10/h3-4H,11H2,1-2H3
InChIKey:
YNDCEJXRQUITDF-UHFFFAOYSA-N

Cite this record

CBID:65453 http://www.chembase.cn/molecule-65453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4-fluoro-5-methoxybenzoate
IUPAC Traditional name
methyl 2-amino-4-fluoro-5-methoxybenzoate
Synonyms
Methyl 2-amino-4-fluoro-5-methoxybenzoate
CAS Number
159768-51-1
MDL Number
MFCD16159159
PubChem SID
162031192
PubChem CID
54517063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54517063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.287737  H Acceptors
H Donor LogD (pH = 5.5) 1.7827423 
LogD (pH = 7.4) 1.7828264  Log P 1.7828275 
Molar Refractivity 49.4633 cm3 Polarizability 18.190208 Å3
Polar Surface Area 61.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43 - 46 °C expand Show data source
43-46°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
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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