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22246-18-0 molecular structure
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7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one

ChemBase ID: 70350
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
N1C(=O)CCc2ccc(cc12)O
Canonical SMILES:
Oc1cc2NC(=O)CCc2cc1
InChI:
InChI=1S/C9H9NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1,3,5,11H,2,4H2,(H,10,12)
InChIKey:
LKLSFDWYIBUGNT-UHFFFAOYSA-N

Cite this record

CBID:70350 http://www.chembase.cn/molecule-70350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one
IUPAC Traditional name
7-hydroxy-3,4-dihydro-1H-quinolin-2-one
Synonyms
7-Hydroxy-3,4-dihydrocarbostyril
3,4-DIHYDRO-7-HYDROXY-2(1H)-QUINOLINONE
7-Hydroxycarbostyril
3,4-Dihydro-7-hydroxy-2(1H)-quinolinone
3,4-Dihydro-7-hydroxy-carbostyril
3,4-Dihydro-7-hydroxyquinoline-2(1H)-one
7-hydroxy-3,4-dihydroquinolin-2(1H)-one
7-Hydroxy-1,2,3,4-tetrahydro-2-chinolinon
7-Hydroxy-3,4-dihydro-2(1H)-chinolinon
7-Hydroxy-1,2,3,4-tetrahydro-2-quinolinone
7-Hydroxy-3,4-dihydrocarbostyril
7-Hydroxy-3,4-dihydro-2(1H)-quinolinone
3,4-Dihydro-7-hydroxy-1H-quinolin-2-one
7-羟基-3,4-二氢-2(1H)-喹啉酮
7-羟基-2(1H)-3,4-二氢喹啉酮
7-羟基-3,4-二氢喹诺酮
3,4-二氢-7-羟基-2(1H)-喹啉酮
CAS Number
22246-18-0
MDL Number
MFCD06410891
PubChem SID
24885275
162036070
PubChem CID
2785758

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.208851  H Acceptors
H Donor LogD (pH = 5.5) 1.2129692 
LogD (pH = 7.4) 1.2064022  Log P 1.2130536 
Molar Refractivity 46.1668 cm3 Polarizability 16.929388 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Powder expand Show data source
Melting Point
230-234°C expand Show data source
233-235°C expand Show data source
233-237 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
22-43 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
36/37 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
H302-H317 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 675369 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - D449145 external link
An antitumor agent. Hydroxyindole analog inhibitor tyrosinase melanoma. This compound is also used in the preparation of aripiprazole (A771000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bouchard, B., et al.: J. Exp. Med., 169, 2029 (1989)
  • • Kim, Y., et al.: J. Biol. Chem., 277, 16340 (1989)
  • • Cho, S., et al.: Bioorg. Med. Chem. Lett., 16, 2682 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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