1-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 35218
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c12n(ccc2)CCNC1Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1NCCn2c1ccc2
• InChI: InChI=1S/C14H16N2/c1-2-5-12(6-3-1)11-13-14-7-4-9-16(14)10-8-15-13/h1-7,9,13,15H,8,10-11H2
• InChIKey: LHCUTESRDMXEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-Benzyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

Database IDs

• MDL Number: MFCD00731156
• PubChem SID: 160998525
• PubChem CID: 3617722

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.12624875
• LogD (pH = 7.4): 1.5563663
• Log P: 2.6565323
• Molar Refractivity: 65.9078 cm^3
• Polarizability: 25.675333 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false