Home > Compound List > Compound details
2439-04-5 molecular structure
click picture or here to close

isoquinolin-5-ol

ChemBase ID: 67113
Molecular Formular: C9H7NO
Molecular Mass: 145.15798
Monoisotopic Mass: 145.05276385
SMILES and InChIs

SMILES:
c1nccc2c(cccc12)O
Canonical SMILES:
Oc1cccc2c1ccnc2
InChI:
InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H
InChIKey:
CSNXUYRHPXGSJD-UHFFFAOYSA-N

Cite this record

CBID:67113 http://www.chembase.cn/molecule-67113.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isoquinolin-5-ol
IUPAC Traditional name
isoquinolin-5-ol
Synonyms
5-isoquinolinol
isoquinolin-5-ol
5-Isoquinolinol
5-Hydroxyisoquinoline
NSC 51787
5-Hydroxyisoquinoline
Isoquinolin-5-ol
5-Hydroxy-2-azanaphthalene
5-Hydroxyisoquinoline 90%
5-异喹啉醇
5-羟基异喹啉
CAS Number
2439-04-5
EC Number
219-456-9
MDL Number
MFCD00006906
PubChem SID
24895571
162032849
PubChem CID
30386

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.450011  H Acceptors
H Donor LogD (pH = 5.5) 1.3929899 
LogD (pH = 7.4) 1.4369944  Log P 1.4414848 
Molar Refractivity 42.3322 cm3 Polarizability 17.59222 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Brown Solid expand Show data source
Melting Point
213-215°C expand Show data source
Storage Warning
Harmful/Irritant/Hygroscopic/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95% expand Show data source
95+% expand Show data source
tech. 90% expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H7NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - H33207 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Toronto Research Chemicals - H953260 external link
Reagent used in the preparation of PARP inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tran, T., et al.: Bioorg. Med. Chem. Lett., 19, 5250 (2009)
  • • Bodendiek, S., et al.: Eur. J. Med. Chem., 44, 1838 (2009)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle