6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine

• ChemBase ID: 64908
• Molecular Formular: C6H3BrClN3
• Molecular Mass: 232.46512
• Monoisotopic Mass: 230.91988679
• SMILES: n1cnn2c(c1Cl)cc(c2)Br
• Canonical SMILES: Brc1cn2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C6H3BrClN3/c7-4-1-5-6(8)9-3-10-11(5)2-4/h1-3H
• InChIKey: YPMBNJLVUQKSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine
• IUPAC Traditional name: 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine
• Synonyms: 6-Bromo-4-chloropyrrolo[1,2-f][1,2,4]triazine; 6-Bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine

Database IDs

• CAS Number: 916420-30-9
• MDL Number: MFCD09025777
• PubChem SID: 162030647
• PubChem CID: 49835892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3903184
• LogD (pH = 7.4): 2.3903196
• Log P: 2.3903196
• Molar Refractivity: 58.288 cm^3
• Polarizability: 17.992496 Å^3
• Polar Surface Area: 30.19 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+%