5-bromo-3-phenylpyrazin-2-amine

• ChemBase ID: 802850
• Molecular Formular: C10H8BrN3
• Molecular Mass: 250.09462
• Monoisotopic Mass: 248.99015927
• SMILES: c1(c(ncc(n1)Br)N)c1ccccc1
• Canonical SMILES: Brc1cnc(c(n1)c1ccccc1)N
• InChI: InChI=1S/C10H8BrN3/c11-8-6-13-10(12)9(14-8)7-4-2-1-3-5-7/h1-6H,(H2,12,13)
• InChIKey: UZSHZSKPUZBMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-phenylpyrazin-2-amine
• IUPAC Traditional name: 5-bromo-3-phenylpyrazin-2-amine
• Synonyms: 5-BROMO-3-PHENYLPYRAZIN-2-AMINE

Database IDs

• CAS Number: 344940-70-1

CALCULATED PROPERTIES

• Acid pKa: 19.563217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3107648
• LogD (pH = 7.4): 2.3107827
• Log P: 2.310783
• Molar Refractivity: 59.9873 cm^3
• Polarizability: 23.383722 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%