1-phenyl-2-(pyrazin-2-yl)ethan-1-ol

• ChemBase ID: 10470
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1cccc(c1)C(Cc1cnccn1)O
• Canonical SMILES: OC(c1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C12H12N2O/c15-12(10-4-2-1-3-5-10)8-11-9-13-6-7-14-11/h1-7,9,12,15H,8H2
• InChIKey: GCLRAFFYSKHBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(pyrazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-phenyl-2-(pyrazin-2-yl)ethanol
• Synonyms: 1-Phenyl-2-(pyrazin-2-yl)ethanol; 1-Phenyl-2-pyrazin-2-ylethanol

Database IDs

• CAS Number: 36914-69-9
• MDL Number: MFCD00235147
• PubChem SID: 160973777
• PubChem CID: 215978

CALCULATED PROPERTIES

• Acid pKa: 14.160089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8732658
• LogD (pH = 7.4): 0.8732758
• Log P: 0.873276
• Molar Refractivity: 57.0201 cm^3
• Polarizability: 22.34897 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false