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

• ChemBase ID: 17040
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c12C(c3ccc(cc3)OC)NCCn1ccc2
• Canonical SMILES: COc1ccc(cc1)C1NCCn2c1ccc2
• InChI: InChI=1S/C14H16N2O/c1-17-12-6-4-11(5-7-12)14-13-3-2-9-16(13)10-8-15-14/h2-7,9,14-15H,8,10H2,1H3
• InChIKey: BHUFGJNASUNOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00297681
• PubChem SID: 160980347
• PubChem CID: 2770912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1458602
• LogD (pH = 7.4): 1.8039864
• Log P: 2.2101998
• Molar Refractivity: 67.616 cm^3
• Polarizability: 26.391785 Å^3
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.78

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%