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7509-13-9 molecular structure
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1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid

ChemBase ID: 245695
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
[nH]1c(cc2c(c1=O)cccc2)C(=O)O
Canonical SMILES:
OC(=O)c1cc2ccccc2c(=O)[nH]1
InChI:
InChI=1S/C10H7NO3/c12-9-7-4-2-1-3-6(7)5-8(11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)
InChIKey:
KYWCUACNBIYDNL-UHFFFAOYSA-N

Cite this record

CBID:245695 http://www.chembase.cn/molecule-245695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid
IUPAC Traditional name
1-oxo-2H-isoquinoline-3-carboxylic acid
Synonyms
1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid
CAS Number
7509-13-9
MDL Number
MFCD01845162
PubChem SID
164301605
PubChem CID
280001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12373 external link Add to cart Please log in.
Data Source Data ID
PubChem 280001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.376421  H Acceptors
H Donor LogD (pH = 5.5) -1.158235 
LogD (pH = 7.4) -2.4566464  Log P 0.95185626 
Molar Refractivity 50.7411 cm3 Polarizability 18.339275 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
318 - 320°C expand Show data source
Hydrophobicity(logP)
0.954 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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