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853892-41-8 molecular structure
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2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid

ChemBase ID: 59974
Molecular Formular: C14H14O5
Molecular Mass: 262.25796
Monoisotopic Mass: 262.08412355
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)O)C)C
Canonical SMILES:
OC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
InChI:
InChI=1S/C14H14O5/c1-7-4-10(18-6-12(15)16)13-8(2)9(3)14(17)19-11(13)5-7/h4-5H,6H2,1-3H3,(H,15,16)
InChIKey:
VGLWJBIDSXQEJP-UHFFFAOYSA-N

Cite this record

CBID:59974 http://www.chembase.cn/molecule-59974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid
IUPAC Traditional name
[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetic acid
Synonyms
[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetic acid
[(3,4,7-Trimethyl-2-oxo-2H-chromen-5-yl)oxy]-acetic acid
CAS Number
853892-41-8
MDL Number
MFCD05863720
PubChem SID
162064737
PubChem CID
3775013

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3775013 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4467466  H Acceptors
H Donor LogD (pH = 5.5) 0.26922956 
LogD (pH = 7.4) -1.0785787  Log P 2.3120382 
Molar Refractivity 67.7767 cm3 Polarizability 26.067955 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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