2-bromo-3-[(5-bromopyrazin-2-yl)imino]propanal

• ChemBase ID: 285344
• Molecular Formular: C7H5Br2N3O
• Molecular Mass: 306.9421
• Monoisotopic Mass: 304.8799358
• SMILES: n1c(/N=C/C(C=O)Br)cnc(c1)Br
• Canonical SMILES: BrC(C=O)/C=N/c1cnc(cn1)Br
• InChI: InChI=1S/C7H5Br2N3O/c8-5(4-13)1-11-7-3-10-6(9)2-12-7/h1-5H
• InChIKey: JWUMMQZMFXYLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-[(5-bromopyrazin-2-yl)imino]propanal
• IUPAC Traditional name: 2-bromo-3-[(5-bromopyrazin-2-yl)imino]propanal
• Synonyms: 2-bromo-3-[(5-bromopyrazin-2-yl)imino]propanal

Database IDs

• MDL Number: MFCD21602507
• PubChem SID: 180670875
• PubChem CID: 73994673

CALCULATED PROPERTIES

• Acid pKa: 11.599873
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4717242
• LogD (pH = 7.4): 1.4716973
• Log P: 1.4717247
• Molar Refractivity: 57.72 cm^3
• Polarizability: 20.948591 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.16

Product Information

• Purity: 95%