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95767-60-5 molecular structure
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2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]acetic acid

ChemBase ID: 257394
Molecular Formular: C12H10O5
Molecular Mass: 234.2048
Monoisotopic Mass: 234.05282342
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1)ccc(c2)OCC(=O)O)C
Canonical SMILES:
OC(=O)COc1ccc2c(c1)c(C)cc(=O)o2
InChI:
InChI=1S/C12H10O5/c1-7-4-12(15)17-10-3-2-8(5-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKey:
NBDCLFDWCPWSQW-UHFFFAOYSA-N

Cite this record

CBID:257394 http://www.chembase.cn/molecule-257394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]acetic acid
IUPAC Traditional name
[(4-methyl-2-oxochromen-6-yl)oxy]acetic acid
Synonyms
[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]acetic acid
CAS Number
95767-60-5
MDL Number
MFCD02215404
PubChem SID
164313304
PubChem CID
749232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 749232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1957486  H Acceptors
H Donor LogD (pH = 5.5) -0.87821925 
LogD (pH = 7.4) -2.0431216  Log P 1.4030663 
Molar Refractivity 58.3784 cm3 Polarizability 22.482922 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
153 - 155°C expand Show data source
Hydrophobicity(logP)
1.533 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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