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338754-68-0 molecular structure
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1-[(3-chlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

ChemBase ID: 41596
Molecular Formular: C13H10ClNO3
Molecular Mass: 263.6764
Monoisotopic Mass: 263.03492087
SMILES and InChIs

SMILES:
c1(c(=O)n(Cc2cc(Cl)ccc2)ccc1)C(=O)O
Canonical SMILES:
Clc1cccc(c1)Cn1cccc(c1=O)C(=O)O
InChI:
InChI=1S/C13H10ClNO3/c14-10-4-1-3-9(7-10)8-15-6-2-5-11(12(15)16)13(17)18/h1-7H,8H2,(H,17,18)
InChIKey:
BYNRGIVNDGYPAO-UHFFFAOYSA-N

Cite this record

CBID:41596 http://www.chembase.cn/molecule-41596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-chlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
Synonyms
1-(3-Chlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid
CAS Number
338754-68-0
MDL Number
MFCD00139984
PubChem SID
162046359
PubChem CID
2764020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8264763  H Acceptors
H Donor LogD (pH = 5.5) 0.47967076 
LogD (pH = 7.4) -1.0937244  Log P 2.1562989 
Molar Refractivity 68.4337 cm3 Polarizability 25.639175 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
187 - 188 °C expand Show data source
187-188.5°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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