12-bromo-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene

• ChemBase ID: 254952
• Molecular Formular: C10H6BrN3
• Molecular Mass: 248.07874
• Monoisotopic Mass: 246.97450921
• SMILES: c12n(c3c(n1)cccc3)cc(cn2)Br
• Canonical SMILES: Brc1cnc2n(c1)c1ccccc1n2
• InChI: InChI=1S/C10H6BrN3/c11-7-5-12-10-13-8-3-1-2-4-9(8)14(10)6-7/h1-6H
• InChIKey: VEXDSLZOKLRXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromo-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene
• IUPAC Traditional name: 12-bromo-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene
• Synonyms: 3-bromopyrimido[1,2-a]benzimidazole

Database IDs

• CAS Number: 1000932-35-3
• MDL Number: MFCD09863442
• PubChem SID: 164310862
• PubChem CID: 28819039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9782407
• LogD (pH = 7.4): 1.9807438
• Log P: 1.9807757
• Molar Refractivity: 58.3681 cm^3
• Polarizability: 22.635298 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%