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884494-82-0 molecular structure
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5-fluoro-2-methoxypyridine-3-carboxylic acid

ChemBase ID: 93852
Molecular Formular: C7H6FNO3
Molecular Mass: 171.1258432
Monoisotopic Mass: 171.03317128
SMILES and InChIs

SMILES:
n1c(c(cc(c1)F)C(=O)O)OC
Canonical SMILES:
COc1ncc(cc1C(=O)O)F
InChI:
InChI=1S/C7H6FNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
InChIKey:
WMTDYCWMCDHQHR-UHFFFAOYSA-N

Cite this record

CBID:93852 http://www.chembase.cn/molecule-93852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-methoxypyridine-3-carboxylic acid
IUPAC Traditional name
5-fluoro-2-methoxypyridine-3-carboxylic acid
Synonyms
5-Fluoro-2-methoxypyridine-3-carboxylic acid
3-Carboxy-5-fluoro-2-methoxypyridine
5-Fluoro-2-methoxynicotinic acid
CAS Number
884494-82-0
MDL Number
MFCD04972399
PubChem SID
162080511
PubChem CID
40427008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40427008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.388788  H Acceptors
H Donor LogD (pH = 5.5) -0.14929794 
LogD (pH = 7.4) -1.9039795  Log P 0.9926445 
Molar Refractivity 38.1504 cm3 Polarizability 14.176751 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold 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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