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

• ChemBase ID: 164266
• Molecular Formular: C16H15Cl2N3
• Molecular Mass: 320.2164
• Monoisotopic Mass: 319.06430286
• SMILES: C12N(c3c(Cc4c1cccc4)cc(cc3)Cl)C(=NC2)N.Cl
• Canonical SMILES: Clc1ccc2c(c1)Cc1ccccc1C1N2C(=NC1)N.Cl
• InChI: InChI=1S/C16H14ClN3.ClH/c17-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)15-9-19-16(18)20(14)15;/h1-6,8,15H,7,9H2,(H2,18,19);1H
• InChIKey: SKQNTLALARIPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-chloro-2,4-diazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),3,7(12),8,10,15,17-heptaen-3-amine hydrochloride
• IUPAC Traditional name: 16-chloro-2,4-diazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),3,7(12),8,10,15,17-heptaen-3-amine hydrochloride
• Synonyms: 7-Chloro-9,13b-dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3-amine Hydrochloride; 7-Chloro Epinastine Hydrochloride

Database IDs

• CAS Number: 80012-45-9
• PubChem SID: 162258401
• PubChem CID: 20552897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.438583
• LogD (pH = 7.4): 2.8139176
• Log P: 3.6771557
• Molar Refractivity: 81.7062 cm^3
• Polarizability: 30.594456 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365710

Epinastine analogue.