4-[(4-chlorophenyl)methyl]-2-[1-(13C,2H3)methylazepan-4-yl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 160948
• Molecular Formular: C22H24ClN3O
• Molecular Mass: 382.89111484
• Monoisotopic Mass: 382.16414492
• SMILES: c1ccc2c(c1)c(=O)n(nc2Cc1ccc(cc1)Cl)C1CCN(CCC1)[13CH3]
• Canonical SMILES: [13CH3]N1CCCC(CC1)n1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H24ClN3O/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/i1+1
• InChIKey: MBUVEWMHONZEQD-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)methyl]-2-[1-(^1^3C,^2H₃)methylazepan-4-yl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[(4-chlorophenyl)methyl]-2-[1-(^1^3C,^2H₃)methylazepan-4-yl]phthalazin-1-one
• Synonyms: 4-[(4-Chlorophenyl)methyl]-2-[hexahydro-1-(methyl-13C,d3)-1H-azepin-4-yl]-1(2H)-phthalazinone; Azelastine-13C,d3

Database IDs

• CAS Number: 758637-88-6
• PubChem SID: 162255083
• PubChem CID: 71313552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90765303
• LogD (pH = 7.4): 2.554609
• Log P: 4.0412636
• Molar Refractivity: 110.5154 cm^3
• Polarizability: 41.968857 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 107-109°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A808252

Orally active H1-hystamine receptor antagonist. Antihistaminic.

REFERENCES

• Tasaka, K., et al.: Arzneim.-Forsch., 29, 488 (1979)
• Chand, N., et al.: Int. J. Immunopharmacol., 7, 833 (1979)