2-N-(4-bromophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 232253
• Molecular Formular: C9H8BrN5
• Molecular Mass: 266.09732
• Monoisotopic Mass: 264.99630728
• SMILES: n1c(ncnc1N)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Nc1ncnc(n1)N
• InChI: InChI=1S/C9H8BrN5/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
• InChIKey: UBVSIAHUTXHQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(4-bromophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(4-bromophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-(4-Bromo-phenyl)-[1,3,5]triazine-2,4-diamine

Database IDs

• CAS Number: 72274-25-0
• MDL Number: MFCD00238879
• PubChem SID: 164288163
• PubChem CID: 704905

CALCULATED PROPERTIES

• Acid pKa: 12.706302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5488727
• LogD (pH = 7.4): 2.5924685
• Log P: 2.5930564
• Molar Refractivity: 63.223 cm^3
• Polarizability: 22.401142 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%