3,5-dibromopyrazin-2-ol

• ChemBase ID: 66812
• Molecular Formular: C4H2Br2N2O
• Molecular Mass: 253.87948
• Monoisotopic Mass: 251.85338669
• SMILES: c1(c(nc(cn1)Br)Br)O
• Canonical SMILES: Brc1cnc(c(n1)Br)O
• InChI: InChI=1S/C4H2Br2N2O/c5-2-1-7-4(9)3(6)8-2/h1H,(H,7,9)
• InChIKey: NHVGHXUOFWEOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromopyrazin-2-ol
• IUPAC Traditional name: 3,5-dibromopyrazin-2-ol
• Synonyms: 3,5-Dibromopyrazin-2-ol; 3,5-Dibromo-pyrazin-2-ol; 3,5-Dibromo-2-hydroxypyrazine; 3,5-Dibromo-2-hydroxypyrazine; 3,5-Dibromo-pyrazin-2-ol; 2-羟基-3,5-二溴吡嗪; 3,5-二溴-2-羟基吡嗪

Database IDs

• CAS Number: 21943-15-7
• MDL Number: MFCD07371406
• PubChem SID: 162032548
• PubChem CID: 16740863

CALCULATED PROPERTIES

• Acid pKa: 8.630587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7770263
• LogD (pH = 7.4): 1.7529434
• Log P: 1.7773424
• Molar Refractivity: 40.9686 cm^3
• Polarizability: 15.557663 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178 °C; 174-178°C

Safety Information

• Storage Warning: Harmful/Corrosive/Light Sensitive; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H2Br2N2O

DETAILS

Sigma Aldrich - 709670

Packaging
250 mg in glass bottle