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

• ChemBase ID: 116804
• Molecular Formular: C13H13BrN2
• Molecular Mass: 277.15972
• Monoisotopic Mass: 276.02621043
• SMILES: c12n(ccc2)CCNC1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1NCCn2c1ccc2
• InChI: InChI=1S/C13H13BrN2/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: FGWVVKIUKMWARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11868456
• PubChem SID: 162102206
• PubChem CID: 44116798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0878086
• LogD (pH = 7.4): 2.7404983
• Log P: 3.1366239
• Molar Refractivity: 68.7756 cm^3
• Polarizability: 26.557165 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.328

Product Information

• Purity: 95+%