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47491-38-3 molecular structure
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2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one

ChemBase ID: 166388
Molecular Formular: C21H22ClN3O
Molecular Mass: 367.87188
Monoisotopic Mass: 367.14514002
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(=O)n(nc2Cc1ccc(cc1)Cl)C1CCNCCC1
Canonical SMILES:
Clc1ccc(cc1)Cc1nn(C2CCNCCC2)c(=O)c2c1cccc2
InChI:
InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2
InChIKey:
WRYCMIFVXDQIKN-UHFFFAOYSA-N

Cite this record

CBID:166388 http://www.chembase.cn/molecule-166388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one
IUPAC Traditional name
2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Synonyms
4-[(4-Chlorophenyl)methyl]-2-(hexahydro-1H-azepin-4-yl)-1(2H)-phthalazinone
Demethylazelastine
N-Desmethyl Azelastine
CAS Number
47491-38-3
PubChem SID
162260521
PubChem CID
162558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290950 external link Add to cart
PubChem 162558 external link
Data Source Data ID Price
TRC
D290950 external link Add to cart Please log in.
Data Source Data ID
PubChem 162558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4263776  LogD (pH = 7.4) 0.8759764 
Log P 3.6582155  Molar Refractivity 105.2207 cm3
Polarizability 40.126892 Å3 Polar Surface Area 44.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Pale Yellow Solid expand Show data source
Storage Condition
Refrigerator 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 - D290950 external link
The main phase I metabolites of Azelastine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Adusumalli, V., et al.: Drug Metab. Dispos, 20, 530 (1992)
  • • Mano, N., et al.: J. Pharm. Biomed. Anal., 12, 557 (1992)
  • • Baldwin, S., et al.: Xenobiotica, 25, 261 (1992)
  • • Kobayashi, K., et al.: J. Pharmacol. Exp. Ther., 280, 927 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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