6-bromo-2-N,2-N-diethylpyrazine-2,3-diamine

• ChemBase ID: 66819
• Molecular Formular: C8H13BrN4
• Molecular Mass: 245.11962
• Monoisotopic Mass: 244.03235844
• SMILES: c1(c(nc(cn1)Br)N(CC)CC)N
• Canonical SMILES: CCN(c1nc(Br)cnc1N)CC
• InChI: InChI=1S/C8H13BrN4/c1-3-13(4-2)8-7(10)11-5-6(9)12-8/h5H,3-4H2,1-2H3,(H2,10,11)
• InChIKey: UPBXLNNIEQKSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-N,2-N-diethylpyrazine-2,3-diamine
• IUPAC Traditional name: 6-bromo-2-N,2-N-diethylpyrazine-2,3-diamine
• Synonyms: 2-Amino-5-bromo-3-(diethylamino)pyrazine

Database IDs

• CAS Number: 912773-09-2
• MDL Number: MFCD08460064
• PubChem SID: 162032555
• PubChem CID: 45789616

CALCULATED PROPERTIES

• Acid pKa: 19.533089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.693768
• LogD (pH = 7.4): 1.6938238
• Log P: 1.6938245
• Molar Refractivity: 59.4624 cm^3
• Polarizability: 21.108437 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%