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914203-21-7 molecular structure
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2-oxo-7-(propan-2-yloxy)-2H-chromene-3-carboxylic acid

ChemBase ID: 311264
Molecular Formular: C13H12O5
Molecular Mass: 248.23138
Monoisotopic Mass: 248.06847348
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1)ccc(c2)OC(C)C)C(=O)O
Canonical SMILES:
CC(Oc1ccc2c(c1)oc(=O)c(c2)C(=O)O)C
InChI:
InChI=1S/C13H12O5/c1-7(2)17-9-4-3-8-5-10(12(14)15)13(16)18-11(8)6-9/h3-7H,1-2H3,(H,14,15)
InChIKey:
IMPQYBJLUFVIKQ-UHFFFAOYSA-N

Cite this record

CBID:311264 http://www.chembase.cn/molecule-311264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-7-(propan-2-yloxy)-2H-chromene-3-carboxylic acid
IUPAC Traditional name
7-isopropoxy-2-oxochromene-3-carboxylic acid
Synonyms
7-isopropoxy-2-oxo-2H-chromene-3-carboxylic acid
CAS Number
914203-21-7
MDL Number
MFCD08691747

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6267557  LogD (pH = 7.4) -1.5051485 
Log P 1.9863144  Molar Refractivity 63.2535 cm3
Polarizability 24.309683 Å3 Polar Surface Area 72.83 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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