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116854-10-5 molecular structure
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5-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid

ChemBase ID: 294041
Molecular Formular: C11H12O3
Molecular Mass: 192.21118
Monoisotopic Mass: 192.07864424
SMILES and InChIs

SMILES:
O=C(C1CCc2c1ccc(OC)c2)O
Canonical SMILES:
COc1ccc2c(c1)CCC2C(=O)O
InChI:
InChI=1S/C11H12O3/c1-14-8-3-5-9-7(6-8)2-4-10(9)11(12)13/h3,5-6,10H,2,4H2,1H3,(H,12,13)
InChIKey:
KWQZTFAAOCBAHM-UHFFFAOYSA-N

Cite this record

CBID:294041 http://www.chembase.cn/molecule-294041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
IUPAC Traditional name
5-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
Synonyms
5-Methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
1H-INDENE-1-CARBOXYLIC ACID, 2,3-DIHYDRO-5-METHOXY-
CAS Number
116854-10-5
PubChem SID
180679572
PubChem CID
13840007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13840007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.059675  H Acceptors
H Donor LogD (pH = 5.5) 0.5937249 
LogD (pH = 7.4) -1.0778435  Log P 2.0460045 
Molar Refractivity 51.6423 cm3 Polarizability 19.998909 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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