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

• ChemBase ID: 18864
• Molecular Formular: C13H13FN2
• Molecular Mass: 216.2541232
• Monoisotopic Mass: 216.10627665
• SMILES: c12n(ccc2)CCNC1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1NCCn2c1ccc2
• InChI: InChI=1S/C13H13FN2/c14-11-5-3-10(4-6-11)13-12-2-1-8-16(12)9-7-15-13/h1-6,8,13,15H,7,9H2
• InChIKey: FAHUKNBUIVOJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112767-38-1
• MDL Number: MFCD00578690
• PubChem SID: 160982171
• PubChem CID: 2770911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.54458284
• LogD (pH = 7.4): 2.1653237
• Log P: 2.5105731
• Molar Refractivity: 61.3692 cm^3
• Polarizability: 23.510271 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.683

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%