[4-(pyrazin-2-yl)phenyl]methanol

• ChemBase ID: 43623
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1c(c2ccc(cc2)CO)cncc1
• Canonical SMILES: OCc1ccc(cc1)c1nccnc1
• InChI: InChI=1S/C11H10N2O/c14-8-9-1-3-10(4-2-9)11-7-12-5-6-13-11/h1-7,14H,8H2
• InChIKey: IKWXAZOUOQJQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrazin-2-yl)phenyl]methanol
• IUPAC Traditional name: [4-(pyrazin-2-yl)phenyl]methanol
• Synonyms: [4-(2-Pyrazinyl)phenyl]methanol; 2-[4-(Hydroxymethyl)phenyl]pyrazine; 4-(Pyrazin-2-yl)benzyl alcohol; [4-(Pyrazin-2-yl)phenyl]methanol

Database IDs

• CAS Number: 545421-49-6
• MDL Number: MFCD12025927
• PubChem SID: 162048386
• PubChem CID: 22631039

CALCULATED PROPERTIES

• Acid pKa: 14.931919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80362123
• LogD (pH = 7.4): 0.8036268
• Log P: 0.8036269
• Molar Refractivity: 53.3243 cm^3
• Polarizability: 21.97253 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

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

Product Information

• Purity: >95%