10-bromo-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-3-amine

• ChemBase ID: 113797
• Molecular Formular: C8H5BrN4S
• Molecular Mass: 269.1211
• Monoisotopic Mass: 267.94182918
• SMILES: n12c(nnc1N)sc1c2ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)sc1n2c(N)nn1
• InChI: InChI=1S/C8H5BrN4S/c9-4-1-2-5-6(3-4)14-8-12-11-7(10)13(5)8/h1-3H,(H2,10,11)
• InChIKey: ZOWLFFBYXCLBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-amine
• IUPAC Traditional name: 10-bromo-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-3-amine
• Synonyms: 7-bromo[1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-amine

Database IDs

• MDL Number: MFCD04971795
• PubChem SID: 162098777
• PubChem CID: 2771046

CALCULATED PROPERTIES

• Acid pKa: 18.299652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6114769
• LogD (pH = 7.4): 1.6114997
• Log P: 1.6115
• Molar Refractivity: 71.6369 cm^3
• Polarizability: 22.605629 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.575

Product Information

• Purity: 95+%