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3470-45-9 molecular structure
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1-oxo-2,3-dihydro-1H-indene-5-carboxylic acid

ChemBase ID: 294060
Molecular Formular: C10H8O3
Molecular Mass: 176.16872
Monoisotopic Mass: 176.04734412
SMILES and InChIs

SMILES:
O=C1CCc2c1ccc(C(=O)O)c2
Canonical SMILES:
OC(=O)c1ccc2c(c1)CCC2=O
InChI:
InChI=1S/C10H8O3/c11-9-4-2-6-5-7(10(12)13)1-3-8(6)9/h1,3,5H,2,4H2,(H,12,13)
InChIKey:
SLLCLJRVOCBDTC-UHFFFAOYSA-N

Cite this record

CBID:294060 http://www.chembase.cn/molecule-294060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-oxo-2,3-dihydro-1H-indene-5-carboxylic acid
IUPAC Traditional name
1-oxo-2,3-dihydroindene-5-carboxylic acid
Synonyms
1-Indanone-5-carboxylic acid
CAS Number
3470-45-9
MDL Number
MFCD03411486
PubChem SID
180679591
PubChem CID
22620801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD60023 Please log in.
Data Source Data ID
PubChem 22620801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7494006  H Acceptors
H Donor LogD (pH = 5.5) -0.25693822 
LogD (pH = 7.4) -1.790752  Log P 1.494139 
Molar Refractivity 46.9819 cm3 Polarizability 17.523573 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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