3-bromo-5H,6H,7H-pyrrolo[1,2-a]imidazole

• ChemBase ID: 91006
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: n12CCCc1ncc2Br
• Canonical SMILES: Brc1cnc2n1CCC2
• InChI: InChI=1S/C6H7BrN2/c7-5-4-8-6-2-1-3-9(5)6/h4H,1-3H2
• InChIKey: PDWIPFQOYQLXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5H,6H,7H-pyrrolo[1,2-a]imidazole
• IUPAC Traditional name: 3-bromo-5H,6H,7H-pyrrolo[1,2-a]imidazole
• Synonyms: 3-Bromo-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole 97%

Database IDs

• CAS Number: 914637-88-0
• MDL Number: MFCD08235255
• PubChem SID: 162077710
• PubChem CID: 26967388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.31882468
• LogD (pH = 7.4): 0.87764305
• Log P: 0.89762765
• Molar Refractivity: 38.6503 cm^3
• Polarizability: 14.744833 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon