6-bromopyrrolo[2,1-f][1,2,4]triazine-2,4-diol

• ChemBase ID: 287921
• Molecular Formular: C6H4BrN3O2
• Molecular Mass: 230.01886
• Monoisotopic Mass: 228.94868838
• SMILES: Oc1nc(O)c2n(n1)cc(c2)Br
• Canonical SMILES: Brc1cn2c(c1)c(O)nc(n2)O
• InChI: InChI=1S/C6H4BrN3O2/c7-3-1-4-5(11)8-6(12)9-10(4)2-3/h1-2H,(H2,8,9,11,12)
• InChIKey: NETCQPWEMRFZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyrrolo[2,1-f][1,2,4]triazine-2,4-diol
• IUPAC Traditional name: 6-bromopyrrolo[2,1-f][1,2,4]triazine-2,4-diol
• Synonyms: 6-Bromopyrrolo[2,1-f][1,2,4]triazine-2,4-diol

Database IDs

• CAS Number: 1201784-90-8
• PubChem SID: 180673452
• PubChem CID: 56923654

CALCULATED PROPERTIES

• Acid pKa: 9.99014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2321966
• LogD (pH = 7.4): 2.2311068
• Log P: 2.2322106
• Molar Refractivity: 56.6432 cm^3
• Polarizability: 17.354288 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%