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

• ChemBase ID: 63948
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: c12n(c(Br)cc1)ncnc2N
• Canonical SMILES: Nc1ncnn2c1ccc2Br
• InChI: InChI=1S/C6H5BrN4/c7-5-2-1-4-6(8)9-3-10-11(4)5/h1-3H,(H2,8,9,10)
• InChIKey: YGCJBESZJIGDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
• IUPAC Traditional name: 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
• Synonyms: 4-Amino-7-bromo-pyrrolo[2,1-f][1,2,4]triazine; 7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine

Database IDs

• CAS Number: 937046-98-5
• MDL Number: MFCD09033848
• PubChem SID: 162029687
• PubChem CID: 42281383

CALCULATED PROPERTIES

• Acid pKa: 19.663403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0134099
• LogD (pH = 7.4): 1.0317459
• Log P: 1.0319848
• Molar Refractivity: 57.2178 cm^3
• Polarizability: 17.144299 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: >95%; 95+%