1,10-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine hydrobromide

• ChemBase ID: 229556
• Molecular Formular: C13H12BrN3
• Molecular Mass: 290.15848
• Monoisotopic Mass: 289.0214594
• SMILES: N1=c2n(Cc3c(C1=N)cccc3)cccc2.Br
• Canonical SMILES: N=C1N=c2ccccn2Cc2c1cccc2.Br
• InChI: InChI=1S/C13H11N3.BrH/c14-13-11-6-2-1-5-10(11)9-16-8-4-3-7-12(16)15-13;/h1-8,14H,9H2;1H
• InChIKey: HTADTGFUSVIDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine hydrobromide
• IUPAC Traditional name: 1,10-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine hydrobromide
• Synonyms: pyrido[1,2-b][2,4]benzodiazepin-6(11H)-imine hydrobromide

Database IDs

• CAS Number: 113918-51-7
• MDL Number: MFCD08448138
• PubChem SID: 164285466
• PubChem CID: 13842189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.027069042
• LogD (pH = 7.4): 1.3156801
• Log P: 1.4813677
• Molar Refractivity: 76.6601 cm^3
• Polarizability: 23.857786 Å^3
• Polar Surface Area: 39.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Salt Data: HBr