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1246817-08-2 molecular structure
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{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}(2H3)methylamine hydrochloride

ChemBase ID: 165392
Molecular Formular: C18H22ClN3O
Molecular Mass: 331.83978
Monoisotopic Mass: 331.14514002
SMILES and InChIs

SMILES:
c1ccc2c(c1)n(nc2OCCCNC)Cc1ccccc1.Cl
Canonical SMILES:
CNCCCOc1nn(c2c1cccc2)Cc1ccccc1.Cl
InChI:
InChI=1S/C18H21N3O.ClH/c1-19-12-7-13-22-18-16-10-5-6-11-17(16)21(20-18)14-15-8-3-2-4-9-15;/h2-6,8-11,19H,7,12-14H2,1H3;1H
InChIKey:
VCBUAEBLTYVPPB-UHFFFAOYSA-N

Cite this record

CBID:165392 http://www.chembase.cn/molecule-165392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}(2H3)methylamine hydrochloride
IUPAC Traditional name
{3-[(1-benzylindazol-3-yl)oxy]propyl}(2H3)methylamine hydrochloride
Synonyms
N-(Methyl-d3)-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-1-propanamine Hydrochloride
1-Benzyl-3-[3-(methyl-d3)aminopropoxy]-1H-indazole Monohydrochloride
Demethyl Benzydamine-d3 Hydrochloride
CAS Number
1246817-08-2
PubChem SID
162259525
PubChem CID
71315178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D230812 external link Add to cart
PubChem 71315178 external link
Data Source Data ID Price
TRC
D230812 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.05327114  LogD (pH = 7.4) 0.6830344 
Log P 3.2767994  Molar Refractivity 100.2682 cm3
Polarizability 35.629517 Å3 Polar Surface Area 39.08 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
Methanol expand Show data source
Apperance
Pale Beige Solid expand Show data source
Melting Point
144-146°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D230812 external link
A labelled metabolite of Benzydamine (B209950).

REFERENCES

REFERENCES

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  • • Kataoka, S., et al.: Chem. Pharma. Bull., 21, 358 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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