5-bromopyrazin-2-ol

• ChemBase ID: 66835
• Molecular Formular: C4H3BrN2O
• Molecular Mass: 174.98342
• Monoisotopic Mass: 173.94287473
• SMILES: c1(cnc(cn1)O)Br
• Canonical SMILES: Oc1ncc(nc1)Br
• InChI: InChI=1S/C4H3BrN2O/c5-3-1-7-4(8)2-6-3/h1-2H,(H,7,8)
• InChIKey: ITTXBHQAWOFJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrazin-2-ol
• IUPAC Traditional name: 5-bromopyrazin-2-ol
• Synonyms: 2-Bromo-5-hydroxypyrazine; 5-Bromopyrazin-2-ol; 2-Bromo-5-hydroxypyrazine; 2-溴-5-羟基吡嗪

Database IDs

• CAS Number: 374063-92-0
• MDL Number: MFCD06245330
• PubChem SID: 162032571
• PubChem CID: 2771618

CALCULATED PROPERTIES

• Acid pKa: 9.9837265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80305374
• LogD (pH = 7.4): 0.80195284
• Log P: 0.8030678
• Molar Refractivity: 32.5036 cm^3
• Polarizability: 12.288482 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C; 115-119°C

Safety Information

• Storage Warning: IRRITANT; 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%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H3BrN2O

DETAILS

Sigma Aldrich - 709735

Packaging
250 mg in glass bottle