5-chloropyrazin-2-ol

• ChemBase ID: 67532
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1(cnc(cn1)Cl)O
• Canonical SMILES: Oc1ncc(nc1)Cl
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-7-4(8)2-6-3/h1-2H,(H,7,8)
• InChIKey: MPQIKXKJHKXJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrazin-2-ol
• IUPAC Traditional name: 5-chloropyrazin-2-ol
• Synonyms: 5-Chloro-2-hydroxypyrazine

Database IDs

• CAS Number: 89180-45-0
• MDL Number: MFCD11109884
• PubChem SID: 162033267
• PubChem CID: 14774300

CALCULATED PROPERTIES

• Acid pKa: 10.145264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6530053
• LogD (pH = 7.4): 0.65224576
• Log P: 0.653015
• Molar Refractivity: 29.9047 cm^3
• Polarizability: 11.200635 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%