17-bromo-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaene

• ChemBase ID: 174646
• Molecular Formular: C17H18BrN3
• Molecular Mass: 344.24892
• Monoisotopic Mass: 343.06840959
• SMILES: N12C(c3c(Cc4c1ncc(c4)Br)cccc3)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)c1ccccc1Cc1c2ncc(c1)Br
• InChI: InChI=1S/C17H18BrN3/c1-20-6-7-21-16(11-20)15-5-3-2-4-12(15)8-13-9-14(18)10-19-17(13)21/h2-5,9-10,16H,6-8,11H2,1H3
• InChIKey: IGRONFJIVLWNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-bromo-5-methyl-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaene
• IUPAC Traditional name: 17-bromo-5-methyl-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaene
• Synonyms: 8-Bromo Mirtazapine; 8-Bromo-1,2,3,4,10,14b-hexahydro-2-methyl-pyrazino[2,1-a]pyrido[2,3-c][2]benzazepine.; Mirtazapine Bromide

Database IDs

• CAS Number: 61337-86-8
• PubChem SID: 164230556
• PubChem CID: 21393445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9046588
• LogD (pH = 7.4): 3.9218175
• Log P: 3.9767354
• Molar Refractivity: 90.2781 cm^3
• Polarizability: 33.89071 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform