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153408-28-7 molecular structure
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4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methylazepan-4-yl]-1,2-dihydrophthalazin-1-one hydrochloride

ChemBase ID: 160946
Molecular Formular: C22H25Cl2N3O
Molecular Mass: 418.3594
Monoisotopic Mass: 417.1374678
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(=O)n(nc2Cc1ccc(cc1)Cl)[C@H]1CCN(CCC1)C.Cl
Canonical SMILES:
CN1CCC[C@H](CC1)n1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2.Cl
InChI:
InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H/t18-;/m1./s1
InChIKey:
YEJAJYAHJQIWNU-GMUIIQOCSA-N

Cite this record

CBID:160946 http://www.chembase.cn/molecule-160946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-chlorophenyl)methyl]-2-[(4R)-1-methylazepan-4-yl]-1,2-dihydrophthalazin-1-one hydrochloride
IUPAC Traditional name
(R)-azelastine hydrochloride
Synonyms
(R)-4-[(4-Chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone Hydrochloride
(-)-Azelastine Hydrochloride
(R)-Azelastine Hydrochloride
CAS Number
153408-28-7
PubChem SID
162255081
PubChem CID
71313551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A808245 external link Add to cart
PubChem 71313551 external link
Data Source Data ID Price
TRC
A808245 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.90765303  LogD (pH = 7.4) 2.554609 
Log P 4.0412636  Molar Refractivity 110.5154 cm3
Polarizability 41.968857 Å3 Polar Surface Area 35.91 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
Off-White Solid expand Show data source
Melting Point
213-215°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 - A808245 external link
Orally active H1-hystamine receptor antagonist. Antihistaminic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tasaka, K., et al.: Arzneim.-Forsch., 29, 488 (1979)
  • • Chand, N., et al.: Int. J. Immunopharmacol., 7, 833 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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