5-(4-bromophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 253235
• Molecular Formular: C9H7BrN4
• Molecular Mass: 251.08268
• Monoisotopic Mass: 249.98540824
• SMILES: n1c(nncc1c1ccc(cc1)Br)N
• Canonical SMILES: Brc1ccc(cc1)c1cnnc(n1)N
• InChI: InChI=1S/C9H7BrN4/c10-7-3-1-6(2-4-7)8-5-12-14-9(11)13-8/h1-5H,(H2,11,13,14)
• InChIKey: YVDVINSIUHWSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(4-bromophenyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(4-bromophenyl)-1,2,4-triazin-3-amine

Database IDs

• CAS Number: 65943-30-8
• MDL Number: MFCD06739743
• PubChem SID: 164309145
• PubChem CID: 7176091

CALCULATED PROPERTIES

• Acid pKa: 14.39863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7214414
• LogD (pH = 7.4): 1.7216512
• Log P: 1.7216539
• Molar Refractivity: 59.619 cm^3
• Polarizability: 22.492947 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%