4-[(hydroxyimino)methyl]-1-(3-{4-[(hydroxyimino)methyl]pyridin-1-ium-1-yl}propyl)pyridin-1-ium dibromide

• ChemBase ID: 139076
• Molecular Formular: C15H18Br2N4O2
• Molecular Mass: 446.13702
• Monoisotopic Mass: 443.97964984
• SMILES: c1c(cc[n+](c1)CCC[n+]1ccc(cc1)/C=N/O)/C=N/O.[Br-].[Br-]
• Canonical SMILES: O/N=C/c1cc[n+](cc1)CCC[n+]1ccc(cc1)/C=N/O.[Br-].[Br-]
• InChI: InChI=1S/C15H16N4O2.2BrH/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21;;/h2-5,8-13H,1,6-7H2;2*1H
• InChIKey: JHZHWVQTOXIXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(hydroxyimino)methyl]-1-(3-{4-[(hydroxyimino)methyl]pyridin-1-ium-1-yl}propyl)pyridin-1-ium dibromide
• IUPAC Traditional name: 4-[(hydroxyimino)methyl]-1-(3-{4-[(hydroxyimino)methyl]pyridin-1-ium-1-yl}propyl)pyridin-1-ium dibromide
• Synonyms: TMB-4; 1,1′-Trimethylenebis(4-formylpyridinium bromide) dioxime; 1,1′-三亚甲基双(4-甲酰基溴化吡啶)二肟

Database IDs

• CAS Number: 56-97-3
• EC Number: 200-304-5
• MDL Number: MFCD00032081
• PubChem SID: 162233326
• PubChem CID: 5359236

CALCULATED PROPERTIES

• Acid pKa: 9.684856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.0432806
• LogD (pH = 7.4): -7.045293
• Log P: -7.043191
• Molar Refractivity: 83.8208 cm^3
• Polarizability: 30.491533 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 °C (dec.)(lit.)

Safety Information

• RTECS: UU7525000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H18Br2N4O2