3-bromo-5H,6H,7H,8H,9H-imidazo[1,2-a]azepine

• ChemBase ID: 65082
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: C1Cc2n(CCC1)c(cn2)Br
• Canonical SMILES: Brc1cnc2n1CCCCC2
• InChI: InChI=1S/C8H11BrN2/c9-7-6-10-8-4-2-1-3-5-11(7)8/h6H,1-5H2
• InChIKey: UWZONBZFTQTRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5H,6H,7H,8H,9H-imidazo[1,2-a]azepine
• IUPAC Traditional name: 3-bromo-5H,6H,7H,8H,9H-imidazo[1,2-a]azepine
• Synonyms: 3-Bromo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine; 3-Bromo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine 97%

Database IDs

• CAS Number: 701298-97-7
• MDL Number: MFCD08235254
• PubChem SID: 162030821
• PubChem CID: 26967386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.201198
• LogD (pH = 7.4): 1.7662187
• Log P: 1.786765
• Molar Refractivity: 47.8523 cm^3
• Polarizability: 18.351374 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%