12-bromo-13-phenyl-10-thia-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene

• ChemBase ID: 254102
• Molecular Formular: C16H13BrN2S
• Molecular Mass: 345.25682
• Monoisotopic Mass: 343.99828143
• SMILES: c12n(c3c(n1)cccc3)C(C(CS2)Br)c1ccccc1
• Canonical SMILES: BrC1CSc2n(C1c1ccccc1)c1ccccc1n2
• InChI: InChI=1S/C16H13BrN2S/c17-12-10-20-16-18-13-8-4-5-9-14(13)19(16)15(12)11-6-2-1-3-7-11/h1-9,12,15H,10H2
• InChIKey: XZVHYPKKENGTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromo-13-phenyl-10-thia-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraene
• IUPAC Traditional name: 12-bromo-13-phenyl-10-thia-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraene
• Synonyms: 3-bromo-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole

Database IDs

• MDL Number: MFCD07423760
• PubChem SID: 164310012
• PubChem CID: 12101759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.044855
• LogD (pH = 7.4): 5.0582557
• Log P: 5.0584292
• Molar Refractivity: 86.6114 cm^3
• Polarizability: 34.57774 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 4.802

Product Information

• Purity: 95%