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7651-82-3 molecular structure
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isoquinolin-6-ol

ChemBase ID: 64565
Molecular Formular: C9H7NO
Molecular Mass: 145.15798
Monoisotopic Mass: 145.05276385
SMILES and InChIs

SMILES:
c12cc(ccc1cncc2)O
Canonical SMILES:
Oc1ccc2c(c1)ccnc2
InChI:
InChI=1S/C9H7NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-6,11H
InChIKey:
GPVPDRHTRGTSIH-UHFFFAOYSA-N

Cite this record

CBID:64565 http://www.chembase.cn/molecule-64565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isoquinolin-6-ol
IUPAC Traditional name
isoquinolin-6-ol
Synonyms
Isoquinolin-6-ol
6-Hydroxyisoquinoline 96%
6-Hydroxyisoquinoline
CAS Number
7651-82-3
MDL Number
MFCD04114860
PubChem SID
162030304
PubChem CID
82104

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.502884  H Acceptors
H Donor LogD (pH = 5.5) 0.93242276 
LogD (pH = 7.4) 1.4217337  Log P 1.4414848 
Molar Refractivity 42.3322 cm3 Polarizability 17.586468 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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