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66158-41-6 molecular structure
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1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

ChemBase ID: 115659
Molecular Formular: C13H10FNO3
Molecular Mass: 247.2218032
Monoisotopic Mass: 247.06447141
SMILES and InChIs

SMILES:
c1(c(=O)n(ccc1)Cc1ccc(F)cc1)C(=O)O
Canonical SMILES:
Fc1ccc(cc1)Cn1cccc(c1=O)C(=O)O
InChI:
InChI=1S/C13H10FNO3/c14-10-5-3-9(4-6-10)8-15-7-1-2-11(12(15)16)13(17)18/h1-7H,8H2,(H,17,18)
InChIKey:
KFUPGHOUJJNVJQ-UHFFFAOYSA-N

Cite this record

CBID:115659 http://www.chembase.cn/molecule-115659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
1-[(4-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
Synonyms
1-(4-Fluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid
CAS Number
66158-41-6
MDL Number
MFCD09033897
PubChem SID
162101354
PubChem CID
16896683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2143-0012 external link Add to cart Please log in.
Data Source Data ID
PubChem 16896683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8354962  H Acceptors
H Donor LogD (pH = 5.5) 0.027036104 
LogD (pH = 7.4) -1.5507647  Log P 1.6949561 
Molar Refractivity 63.8453 cm3 Polarizability 23.460232 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.053 expand Show data source
Purity
92% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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