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

• ChemBase ID: 229558
• Molecular Formular: C13H10BrN3
• Molecular Mass: 288.1426
• Monoisotopic Mass: 287.00580934
• SMILES: N1=c2n(cc(cc2)Br)Cc2c(C1=N)cccc2
• Canonical SMILES: Brc1ccc2=NC(=N)c3c(Cn2c1)cccc3
• InChI: InChI=1S/C13H10BrN3/c14-10-5-6-12-16-13(15)11-4-2-1-3-9(11)7-17(12)8-10/h1-6,8,15H,7H2
• InChIKey: BYMBVSUQTABCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-bromo-1,10-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine
• IUPAC Traditional name: 14-bromo-1,10-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine
• Synonyms: 2-Bromo-11H-benzo[e]pyrido[1,2-a][1,3]diazepin-6-ylideneamine

Database IDs

• MDL Number: MFCD00498801
• PubChem SID: 164285468
• PubChem CID: 2319793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2307014
• LogD (pH = 7.4): 1.8635578
• Log P: 1.8828387
• Molar Refractivity: 84.1943 cm^3
• Polarizability: 26.50578 Å^3
• Polar Surface Area: 39.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 4.178

Product Information

• Purity: 95%