6-bromo-N2,N2-dimethylpyrazine-2,3-diamine

• ChemBase ID: 66818
• Molecular Formular: C6H9BrN4
• Molecular Mass: 217.06646
• Monoisotopic Mass: 216.00105831
• SMILES: c1(c(nc(cn1)Br)N(C)C)N
• Canonical SMILES: Brc1cnc(c(n1)N(C)C)N
• InChI: InChI=1S/C6H9BrN4/c1-11(2)6-5(8)9-3-4(7)10-6/h3H,1-2H3,(H2,8,9)
• InChIKey: FBHYHUKOQSACFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N2,N2-dimethylpyrazine-2,3-diamine; 6-bromo-2-N,2-N-dimethylpyrazine-2,3-diamine
• IUPAC Traditional name: 6-bromo-N2,N2-dimethylpyrazine-2,3-diamine; 6-bromo-2-N,2-N-dimethylpyrazine-2,3-diamine
• Synonyms: 6-Bromo-N2,N2-dimethylpyrazine-2,3-diamine; 2-Amino-5-bromo-3-(dimethylamino)pyrazine

Database IDs

• CAS Number: 89641-34-9
• MDL Number: MFCD08460063
• PubChem SID: 162032554
• PubChem CID: 14207627

CALCULATED PROPERTIES

• Acid pKa: 19.583801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98015
• LogD (pH = 7.4): 0.9802078
• Log P: 0.9802086
• Molar Refractivity: 49.9652 cm^3
• Polarizability: 17.499245 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%