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MFCD00140323 molecular structure
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methyl 2-(4-chlorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

ChemBase ID: 39950
Molecular Formular: C17H12ClNO3
Molecular Mass: 313.73508
Monoisotopic Mass: 313.05057093
SMILES and InChIs

SMILES:
c1(cn(c(=O)c2c1cccc2)c1ccc(cc1)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1cn(c2ccc(cc2)Cl)c(=O)c2c1cccc2
InChI:
InChI=1S/C17H12ClNO3/c1-22-17(21)15-10-19(12-8-6-11(18)7-9-12)16(20)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKey:
HOOJHRCWPWOAKU-UHFFFAOYSA-N

Cite this record

CBID:39950 http://www.chembase.cn/molecule-39950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(4-chlorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
IUPAC Traditional name
methyl 2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
Synonyms
Methyl 2-(4-chlorophenyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxylate
MDL Number
MFCD00140323
PubChem SID
161003257
PubChem CID
2766382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2766382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6802235  LogD (pH = 7.4) 3.6802235 
Log P 3.6802235  Molar Refractivity 83.6832 cm3
Polarizability 32.031715 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152 - 154 °C expand Show data source
152-154°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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