Home > Compound List > Compound details
36504-71-9 molecular structure
click picture or here to close

1-benzyl-3-[3-(dimethyl-oxo-$l^{5}-azanyl)propoxy]-1H-indazole

ChemBase ID: 161325
Molecular Formular: C19H23N3O2
Molecular Mass: 325.40482
Monoisotopic Mass: 325.17902699
SMILES and InChIs

SMILES:
c1ccc2c(c1)n(nc2OCCC[N+]([O-])(C)C)Cc1ccccc1
Canonical SMILES:
[O-][N+](CCCOc1nn(c2c1cccc2)Cc1ccccc1)(C)C
InChI:
InChI=1S/C19H23N3O2/c1-22(2,23)13-8-14-24-19-17-11-6-7-12-18(17)21(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
InChIKey:
VHKKEFPZHPEYJK-UHFFFAOYSA-N

Cite this record

CBID:161325 http://www.chembase.cn/molecule-161325.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-[3-(dimethyl-oxo-$l^{5}-azanyl)propoxy]-1H-indazole
IUPAC Traditional name
1-benzyl-3-[3-(dimethyl-oxo-$l^{5}-azanyl)propoxy]indazole
Synonyms
N,N-Dimethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-1-propanamine
Benzydamine N-Oxide
CAS Number
36504-71-9
PubChem SID
162255460
PubChem CID
65465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B209960 external link Add to cart
PubChem 65465 external link
Data Source Data ID Price
TRC
B209960 external link Add to cart Please log in.
Data Source Data ID
PubChem 65465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5325735  LogD (pH = 7.4) 2.5354345 
Log P 2.5354722  Molar Refractivity 107.6078 cm3
Polarizability 37.55413 Å3 Polar Surface Area 53.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Clear Pale Brown Oil expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B209960 external link
A metabolite of Benzydamine (B209950).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Beaty, N., et al.: J. Biol. Chem., 255, 3817 (1980)
  • • Tugnait, M., et al.: Drug Metab. Dispos., 25, 524 (1980)
  • • Ubeaud, G., et al.: Eur. J. Pharm. Sci., 8, 255 (1980)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle