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301683-08-9 molecular structure
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2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

ChemBase ID: 59859
Molecular Formular: C13H11ClO5
Molecular Mass: 282.67644
Monoisotopic Mass: 282.02950113
SMILES and InChIs

SMILES:
c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)O)C)Cl
Canonical SMILES:
OC(=O)C(Oc1cc2oc(=O)cc(c2cc1Cl)C)C
InChI:
InChI=1S/C13H11ClO5/c1-6-3-12(15)19-10-5-11(9(14)4-8(6)10)18-7(2)13(16)17/h3-5,7H,1-2H3,(H,16,17)
InChIKey:
UBJGTVXAFAIJDS-UHFFFAOYSA-N

Cite this record

CBID:59859 http://www.chembase.cn/molecule-59859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
IUPAC Traditional name
2-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxy]propanoic acid
Synonyms
2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
2-[(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-propanoic acid
CAS Number
301683-08-9
MDL Number
MFCD01325209
PubChem SID
162064622
PubChem CID
2771981

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2771981 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1096838  H Acceptors
H Donor LogD (pH = 5.5) 0.21422645 
LogD (pH = 7.4) -0.8841535  Log P 2.5758753 
Molar Refractivity 67.6771 cm3 Polarizability 26.263243 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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