3-(2-aminoethyl)-1-(5-bromoquinoxalin-6-yl)urea; trifluoroacetic acid

• ChemBase ID: 170283
• Molecular Formular: C13H13BrF3N5O3
• Molecular Mass: 424.1732296
• Monoisotopic Mass: 423.01538596
• SMILES: c12c(nccn1)ccc(c2Br)NC(=O)NCCN.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCNC(=O)Nc1ccc2c(c1Br)nccn2
• InChI: InChI=1S/C11H12BrN5O.C2HF3O2/c12-9-7(17-11(18)16-4-3-13)1-2-8-10(9)15-6-5-14-8;3-2(4,5)1(6)7/h1-2,5-6H,3-4,13H2,(H2,16,17,18);(H,6,7)
• InChIKey: MYZZNFBRSKHUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1-(5-bromoquinoxalin-6-yl)urea; trifluoroacetic acid
• IUPAC Traditional name: 3-(2-aminoethyl)-1-(5-bromoquinoxalin-6-yl)urea; trifluoroacetic acid
• Synonyms: Hydroxy Brimonidine Trifluoroacetate Salt

Database IDs

• PubChem SID: 164226193
• PubChem CID: 71748903

CALCULATED PROPERTIES

• Acid pKa: 12.231395
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5428424
• LogD (pH = 7.4): -1.3480344
• Log P: 0.39868808
• Molar Refractivity: 71.4594 cm^3
• Polarizability: 28.227789 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 228-232°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H830000

A possible metabolite of Brimonidine (B677520).