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MFCD09152692 molecular structure
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2-(3-chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

ChemBase ID: 39722
Molecular Formular: C21H22ClNO5
Molecular Mass: 403.85608
Monoisotopic Mass: 403.11865049
SMILES and InChIs

SMILES:
N1(C(C(c2c(C1=O)cccc2)C(=O)O)c1cc(c(cc1)OC)OC)CCCCl
Canonical SMILES:
ClCCCN1C(c2ccc(c(c2)OC)OC)C(C(=O)O)c2c(C1=O)cccc2
InChI:
InChI=1S/C21H22ClNO5/c1-27-16-9-8-13(12-17(16)28-2)19-18(21(25)26)14-6-3-4-7-15(14)20(24)23(19)11-5-10-22/h3-4,6-9,12,18-19H,5,10-11H2,1-2H3,(H,25,26)
InChIKey:
PORWWRQKDWMLQF-UHFFFAOYSA-N

Cite this record

CBID:39722 http://www.chembase.cn/molecule-39722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
IUPAC Traditional name
2-(3-chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
Synonyms
2-(3-Chloropropyl)-3-(3,4-dimethoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
MDL Number
MFCD09152692
PubChem SID
161003029
PubChem CID
24213724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24213724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0122824  H Acceptors
H Donor LogD (pH = 5.5) 1.3854117 
LogD (pH = 7.4) -0.26886907  Log P 2.883126 
Molar Refractivity 105.7432 cm3 Polarizability 40.49219 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184 - 186 °C expand Show data source
184-186°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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