6-bromo-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one

• ChemBase ID: 64909
• Molecular Formular: C6H4BrN3O
• Molecular Mass: 214.01946
• Monoisotopic Mass: 212.95377376
• SMILES: [nH]1cnn2c(c1=O)cc(c2)Br
• Canonical SMILES: Brc1cn2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C6H4BrN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
• InChIKey: ISWMRQCCABXILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• IUPAC Traditional name: 6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• Synonyms: 6-Bromopyrrolo[1,2-f][1,2,4]triazin-4(3H)-one; 6-Bromopyrrolo[2,1-f][1,2,4]triazin-4(3H)-one

Database IDs

• CAS Number: 888721-83-3
• MDL Number: MFCD11973831
• PubChem SID: 162030648
• PubChem CID: 21081709

CALCULATED PROPERTIES

• Acid pKa: 9.662416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31677967
• LogD (pH = 7.4): 0.31471416
• Log P: 0.31681073
• Molar Refractivity: 44.3387 cm^3
• Polarizability: 15.785207 Å^3
• Polar Surface Area: 46.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%