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7159-36-6 molecular structure
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isoquinoline-4-carboxylic acid

ChemBase ID: 24673
Molecular Formular: C10H7NO2
Molecular Mass: 173.16808
Monoisotopic Mass: 173.04767847
SMILES and InChIs

SMILES:
c1(C(=O)O)c2c(cnc1)cccc2
Canonical SMILES:
OC(=O)c1cncc2c1cccc2
InChI:
InChI=1S/C10H7NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,(H,12,13)
InChIKey:
MCVMLYSLPCECGO-UHFFFAOYSA-N

Cite this record

CBID:24673 http://www.chembase.cn/molecule-24673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isoquinoline-4-carboxylic acid
IUPAC Traditional name
isoquinoline-4-carboxylic acid
Synonyms
4-Carboxyisoquinoline
Isoquinoline-4-carboxylic acid
CAS Number
7159-36-6
MDL Number
MFCD00094344
PubChem SID
160987980
PubChem CID
459768

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0323195  H Acceptors
H Donor LogD (pH = 5.5) -0.0843859 
LogD (pH = 7.4) -1.6186936  Log P 0.30655184 
Molar Refractivity 47.6075 cm3 Polarizability 19.269424 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
249 - 251°C expand Show data source
Hydrophobicity(logP)
1.973 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% 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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