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37617-98-4 molecular structure
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1-oxo-4-phenyl-1H-isochromene-3-carboxylic acid

ChemBase ID: 35160
Molecular Formular: C16H10O4
Molecular Mass: 266.2482
Monoisotopic Mass: 266.0579088
SMILES and InChIs

SMILES:
c1(c(c2c(c(=O)o1)cccc2)c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1oc(=O)c2c(c1c1ccccc1)cccc2
InChI:
InChI=1S/C16H10O4/c17-15(18)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16(19)20-14/h1-9H,(H,17,18)
InChIKey:
ZYYZSIFSEWJZOO-UHFFFAOYSA-N

Cite this record

CBID:35160 http://www.chembase.cn/molecule-35160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-oxo-4-phenyl-1H-isochromene-3-carboxylic acid
IUPAC Traditional name
1-oxo-4-phenylisochromene-3-carboxylic acid
Synonyms
1-Oxo-4-phenyl-1H-isochromene-3-carboxylic acid
CAS Number
37617-98-4
MDL Number
MFCD02853676
PubChem SID
160998467
PubChem CID
4201742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 4201742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2801561  H Acceptors
H Donor LogD (pH = 5.5) 0.06735532 
LogD (pH = 7.4) -0.4042429  Log P 3.1142154 
Molar Refractivity 82.344 cm3 Polarizability 27.626759 Å3
Polar Surface Area 63.6 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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