4-(pyrazin-2-yl)butan-1-ol

• ChemBase ID: 797706
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: C(CCCc1cnccn1)O
• Canonical SMILES: OCCCCc1cnccn1
• InChI: InChI=1S/C8H12N2O/c11-6-2-1-3-8-7-9-4-5-10-8/h4-5,7,11H,1-3,6H2
• InChIKey: RHOZNXDNIJSWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrazin-2-yl)butan-1-ol
• IUPAC Traditional name: 4-(pyrazin-2-yl)butan-1-ol
• Synonyms: 4-Pyrazin-2-yl-butan-1-ol

Database IDs

• CAS Number: 667461-46-3

CALCULATED PROPERTIES

• Acid pKa: 15.974211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17775682
• LogD (pH = 7.4): -0.1777346
• Log P: -0.17773432
• Molar Refractivity: 42.0933 cm^3
• Polarizability: 16.444893 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%