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

• ChemBase ID: 113578
• Molecular Formular: C13H13FN2
• Molecular Mass: 216.2541232
• Monoisotopic Mass: 216.10627665
• SMILES: c12C(c3c(F)cccc3)NCCn1ccc2
• Canonical SMILES: Fc1ccccc1C1NCCn2c1ccc2
• InChI: InChI=1S/C13H13FN2/c14-11-5-2-1-4-10(11)13-12-6-3-8-16(12)9-7-15-13/h1-6,8,13,15H,7,9H2
• InChIKey: RCGRCTXPSVQZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440685
• PubChem SID: 162099053
• PubChem CID: 2770913

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.06154
• LogD (pH = 7.4): 2.381284
• Log P: 2.5105731
• Molar Refractivity: 61.3692 cm^3
• Polarizability: 23.510077 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.681

Product Information

• Purity: 92%