2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-3-amine hydrochloride

• ChemBase ID: 165380
• Molecular Formular: C16H14ClN3
• Molecular Mass: 283.75546
• Monoisotopic Mass: 283.08762514
• SMILES: C1c2c(n3c(c4c1cccc4)cnc3N)cccc2.Cl
• Canonical SMILES: Nc1ncc2n1c1ccccc1Cc1c2cccc1.Cl
• InChI: InChI=1S/C16H13N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,10H,9H2,(H2,17,18);1H
• InChIKey: ORYLHPLXKXXXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-3-amine hydrochloride
• IUPAC Traditional name: 2,4-diazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-3-amine hydrochloride
• Synonyms: 9H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine Hydrochloride; WAL 1097CL; 9,13b-Dehydro Epinastine HydrochlorideDISCONTINUED

Database IDs

• CAS Number: 141342-70-3
• PubChem SID: 162259513
• PubChem CID: 71306707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5947834
• LogD (pH = 7.4): 2.081369
• Log P: 2.8699
• Molar Refractivity: 86.873 cm^3
• Polarizability: 30.640356 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D229600

A metabolite and decomposition product of epinastine hydrochloride.

REFERENCES

• Nishiwaki, H., et al.: Yakuri to Chiryo, 20, 97 (1992).