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1261934-09-1 molecular structure
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5-(4-fluoro-3-methoxyphenyl)pyridine-3-carboxylic acid

ChemBase ID: 290932
Molecular Formular: C13H10FNO3
Molecular Mass: 247.2218032
Monoisotopic Mass: 247.06447141
SMILES and InChIs

SMILES:
O=C(O)c1cncc(c2ccc(F)c(OC)c2)c1
Canonical SMILES:
COc1cc(ccc1F)c1cncc(c1)C(=O)O
InChI:
InChI=1S/C13H10FNO3/c1-18-12-5-8(2-3-11(12)14)9-4-10(13(16)17)7-15-6-9/h2-7H,1H3,(H,16,17)
InChIKey:
KZNJNHUFTLNHKB-UHFFFAOYSA-N

Cite this record

CBID:290932 http://www.chembase.cn/molecule-290932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-fluoro-3-methoxyphenyl)pyridine-3-carboxylic acid
IUPAC Traditional name
5-(4-fluoro-3-methoxyphenyl)pyridine-3-carboxylic acid
Synonyms
5-(4-Fluoro-3-methoxyphenyl)nicotinic acid
CAS Number
1261934-09-1
PubChem SID
180676463
PubChem CID
53223395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230397 Please log in.
Data Source Data ID
PubChem 53223395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9746904  H Acceptors
H Donor LogD (pH = 5.5) 0.27382144 
LogD (pH = 7.4) -1.2462528  Log P 1.6546144 
Molar Refractivity 62.9731 cm3 Polarizability 24.890747 Å3
Polar Surface Area 59.42 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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