1-(4-ethoxyphenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 113580
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c12n(ccc2)CCNC1c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1NCCn2c1ccc2
• InChI: InChI=1S/C15H18N2O/c1-2-18-13-7-5-12(6-8-13)15-14-4-3-10-17(14)11-9-16-15/h3-8,10,15-16H,2,9,11H2,1H3
• InChIKey: MEVCBERUPQQZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-(4-ethoxyphenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-(4-Ethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

Database IDs

• MDL Number: MFCD04440691
• PubChem SID: 162099054
• PubChem CID: 2770916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5042374
• LogD (pH = 7.4): 2.161822
• Log P: 2.5670078
• Molar Refractivity: 72.3646 cm^3
• Polarizability: 28.236883 Å^3
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.827

Product Information

• Purity: 95+%