Home > Compound List > Compound details
640279-88-5 molecular structure
click picture or here to close

4-{4-[(4-chlorophenyl)methyl]-1-oxo-1,2-dihydrophthalazin-2-yl}-1-methylazepan-1-ium-1-olate

ChemBase ID: 160949
Molecular Formular: C22H24ClN3O2
Molecular Mass: 397.89786
Monoisotopic Mass: 397.1557047
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(=O)n(nc2Cc1ccc(cc1)Cl)C1CC[N+](CCC1)([O-])C
Canonical SMILES:
Clc1ccc(cc1)Cc1nn(C2CCC[N+](CC2)([O-])C)c(=O)c2c1cccc2
InChI:
InChI=1S/C22H24ClN3O2/c1-26(28)13-4-5-18(12-14-26)25-22(27)20-7-3-2-6-19(20)21(24-25)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKey:
QFWLGALGCDUDAP-UHFFFAOYSA-N

Cite this record

CBID:160949 http://www.chembase.cn/molecule-160949.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[(4-chlorophenyl)methyl]-1-oxo-1,2-dihydrophthalazin-2-yl}-1-methylazepan-1-ium-1-olate
IUPAC Traditional name
4-{4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl}-1-methylazepan-1-ium-1-olate
Synonyms
4-[(4-Chlorophenyl)methyl]-2-(hexahydro-1-methyl-1-oxido-1H-azepin-4-yl)-1(2H)-phthalazinone
Azelastine N-Oxide (Mixture of Diastereomers)
CAS Number
640279-88-5
PubChem SID
162255084
PubChem CID
71313553

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A808260 external link Add to cart
PubChem 71313553 external link
Data Source Data ID Price
TRC
A808260 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9158735  LogD (pH = 7.4) 2.9168754 
Log P 2.9168882  Molar Refractivity 112.5603 cm3
Polarizability 42.10885 Å3 Polar Surface Area 59.55 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 Yellow Solid expand Show data source
Melting Point
130-134°C expand Show data source
Storage Condition
-20°C Freezer 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 - A808260 external link
A metabolite of Azelastine (A808250).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Heinemann, U. et al.: J. Chrom. B Anal. Tech. Biomed. Life Sci., 793, 389 (2003)
  • • Tasaka, K., et al.: Arzneim.-Forsch., 29, 488 (2003)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle