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

• ChemBase ID: 113584
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c12n(ccc2)CCNC1c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1NCCn2c1ccc2
• InChI: InChI=1S/C15H18N2O2/c1-18-13-6-5-11(10-14(13)19-2)15-12-4-3-8-17(12)9-7-16-15/h3-6,8,10,15-16H,7,9H2,1-2H3
• InChIKey: NQQUDDWRCSYXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440695
• PubChem SID: 162098859
• PubChem CID: 2770920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12122132
• LogD (pH = 7.4): 1.7271332
• Log P: 2.0525286
• Molar Refractivity: 74.0792 cm^3
• Polarizability: 28.898632 Å^3
• Polar Surface Area: 35.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.22874

Product Information

• Purity: 95+%