5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine

• ChemBase ID: 65880
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: n12c(c(ncn1)N)c(cc2)Br
• Canonical SMILES: Brc1ccn2c1c(N)ncn2
• InChI: InChI=1S/C6H5BrN4/c7-4-1-2-11-5(4)6(8)9-3-10-11/h1-3H,(H2,8,9,10)
• InChIKey: UKQXPHHOTNGTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
• IUPAC Traditional name: 5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
• Synonyms: 5-Bromopyrrolo[1,2-f][1,2,4]triazin-4-amine

Database IDs

• CAS Number: 937047-47-7
• MDL Number: MFCD18427506
• PubChem SID: 162031619
• PubChem CID: 58529865

CALCULATED PROPERTIES

• Acid pKa: 18.994743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2802794
• LogD (pH = 7.4): 1.3309436
• Log P: 1.3316293
• Molar Refractivity: 57.4358 cm^3
• Polarizability: 17.104855 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%