4-(2-amino-4-bromo-1H-imidazol-5-yl)-2,3-dibromo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-8-one

• ChemBase ID: 162901
• Molecular Formular: C11H10Br3N5O
• Molecular Mass: 467.942
• Monoisotopic Mass: 464.84354597
• SMILES: c1(c2c([nH]c1Br)C(=O)NCCC2c1c(nc([nH]1)N)Br)Br
• Canonical SMILES: Nc1[nH]c(c(n1)Br)C1CCNC(=O)c2c1c(Br)c([nH]2)Br
• InChI: InChI=1S/C11H10Br3N5O/c12-5-4-3(6-9(14)19-11(15)18-6)1-2-16-10(20)7(4)17-8(5)13/h3,17H,1-2H2,(H,16,20)(H3,15,18,19)
• InChIKey: NEISLVFGGLIVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-4-bromo-1H-imidazol-5-yl)-2,3-dibromo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-8-one
• IUPAC Traditional name: 4-(2-amino-5-bromo-3H-imidazol-4-yl)-2,3-dibromo-1H,4H,5H,6H,7H-pyrrolo[2,3-c]azepin-8-one
• Synonyms: 4-(2-Amino-5-bromo-1H-imidazol-4-yl)-2,3-dibromo-4,5,6,7-tetrahydro-pyrrolo[2,3-c]azepin-8(1H)-one; (+/-)-4'-Bromohymenin

Database IDs

• CAS Number: 184887-85-2
• PubChem SID: 162257036
• PubChem CID: 10671956

CALCULATED PROPERTIES

• Acid pKa: 9.791753
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.50824505
• LogD (pH = 7.4): 1.6088362
• Log P: 1.7437644
• Molar Refractivity: 87.7992 cm^3
• Polarizability: 32.487274 Å^3
• Polar Surface Area: 99.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B684425

Debromohymenialdisine intermediate.