1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 113585
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c12C(c3cc(c(c(c3)OC)OC)OC)NCCn1ccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NCCn2c1ccc2
• InChI: InChI=1S/C16H20N2O3/c1-19-13-9-11(10-14(20-2)16(13)21-3)15-12-5-4-7-18(12)8-6-17-15/h4-5,7,9-10,15,17H,6,8H2,1-3H3
• InChIKey: LCMFCXIQZPMJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-(3,4,5-Trimethoxy-phenyl)-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine

Database IDs

• CAS Number: 73627-27-7
• MDL Number: MFCD04440696
• PubChem SID: 162098029
• PubChem CID: 2770921

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09407775
• LogD (pH = 7.4): 1.6367611
• Log P: 1.8948574
• Molar Refractivity: 80.5424 cm^3
• Polarizability: 31.418163 Å^3
• Polar Surface Area: 44.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.97148

Product Information

• Purity: 95+%