2-(2-phenylethyl)pyrazine

• ChemBase ID: 51375
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: n1c(CCc2ccccc2)cncc1
• Canonical SMILES: c1ccc(cc1)CCc1nccnc1
• InChI: InChI=1S/C12H12N2/c1-2-4-11(5-3-1)6-7-12-10-13-8-9-14-12/h1-5,8-10H,6-7H2
• InChIKey: LQWPAMNCTNMMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)pyrazine
• IUPAC Traditional name: 2-(2-phenylethyl)pyrazine
• Synonyms: 2-Phenethylpyrazine

Database IDs

• CAS Number: 91391-83-2
• MDL Number: MFCD16140369
• PubChem SID: 162056138
• PubChem CID: 522982

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9481573
• LogD (pH = 7.4): 1.9481794
• Log P: 1.9481796
• Molar Refractivity: 55.6586 cm^3
• Polarizability: 21.68088 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%