(2R)-4,10-dibromo-1,6,7,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3,5,9,11-tetraene-2,8-diol

• ChemBase ID: 73632
• Molecular Formular: C8H6Br2N4O2
• Molecular Mass: 349.96684
• Monoisotopic Mass: 347.88574945
• SMILES: n12ncc(c1[C@H](n1c(c(cn1)Br)C2O)O)Br
• Canonical SMILES: OC1n2ncc(c2[C@H](n2c1c(Br)cn2)O)Br
• InChI: InChI=1S/C8H6Br2N4O2/c9-3-1-11-13-5(3)7(15)14-6(8(13)16)4(10)2-12-14/h1-2,7-8,15-16H/t7-,8?/m1/s1
• InChIKey: VZXLBHDPBVASAF-GVHYBUMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4,10-dibromo-1,6,7,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3,5,9,11-tetraene-2,8-diol
• IUPAC Traditional name: (2R)-4,10-dibromo-1,6,7,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3,5,9,11-tetraene-2,8-diol
• Synonyms: 4-Bromo-1H-pyrazole-5-carboxaldehyde dimer 95+%

Database IDs

• MDL Number: MFCD08445454
• PubChem SID: 162038551
• PubChem CID: 44119122

CALCULATED PROPERTIES

• Acid pKa: 10.940993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95371354
• LogD (pH = 7.4): 0.953601
• Log P: 0.953726
• Molar Refractivity: 84.0924 cm^3
• Polarizability: 24.008795 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: Irritant