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64488-03-5 molecular structure
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1-[(3,4-dichlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

ChemBase ID: 41591
Molecular Formular: C13H9Cl2NO3
Molecular Mass: 298.12146
Monoisotopic Mass: 296.99594851
SMILES and InChIs

SMILES:
c1(c(=O)n(Cc2cc(c(cc2)Cl)Cl)ccc1)C(=O)O
Canonical SMILES:
OC(=O)c1cccn(c1=O)Cc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C13H9Cl2NO3/c14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19/h1-6H,7H2,(H,18,19)
InChIKey:
JVAIYFASDWZOSF-UHFFFAOYSA-N

Cite this record

CBID:41591 http://www.chembase.cn/molecule-41591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3,4-dichlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
1-[(3,4-dichlorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
Synonyms
1-(3,4-Dichloro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid
1-(3,4-Dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid
CAS Number
64488-03-5
MDL Number
MFCD00139964
PubChem SID
162046354
PubChem CID
2764018

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764018 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5914452  H Acceptors
H Donor LogD (pH = 5.5) 0.8567344 
LogD (pH = 7.4) -0.5856622  Log P 2.7603436 
Molar Refractivity 73.2385 cm3 Polarizability 27.601097 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
222 - 224 °C expand Show data source
222-224°C expand Show data source
Partition Coefficient
3.119 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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