(2S,3S,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol

• ChemBase ID: 128417
• Molecular Formular: C6H12Br2O4
• Molecular Mass: 307.96508
• Monoisotopic Mass: 305.91023286
• SMILES: C([C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O)Br
• Canonical SMILES: BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O
• InChI: InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1
• InChIKey: VFKZTMPDYBFSTM-KVTDHHQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol
• IUPAC Systematic name: 1,6-Dibromohexane-2,3,4,5-tetrol
• IUPAC Traditional name: mitobronitol
• Synonyms: 1,6-Dibromo-1,6-dideoxy-D-mannitol; Mitobronitol

Database IDs

• CAS Number: 488-41-5
• EC Number: 207-676-8
• MDL Number: MFCD00045046
• PubChem SID: 162222724; 24893868
• PubChem CID: 4208; 656655
• ATC CODE: L01AX01
• CHEMBL: 161657
• Chemspider ID: 4063
• KEGG ID: D02020
• MeSH Name: Mitobronitol
• Unique Ingredient Identifier: 5UP30YED7N
• Wikipedia Title: Mitobronitol

CALCULATED PROPERTIES

• Acid pKa: 12.628263
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.64984465
• LogD (pH = 7.4): -0.64984715
• Log P: -0.6498446
• Molar Refractivity: 50.4726 cm^3
• Polarizability: 20.44583 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless crystals
• Partition Coefficient: -0.226 (2RS,3RS,4RS,5RS)-2,3,4,5-tetrol
• pKa: 12.609 (2RS,3RS,4RS,5RS)-2,3,4,5-tetrol
• pKb: 1.388 (2RS,3RS,4RS,5RS)-2,3,4,5-tetrol

Safety Information

• RTECS: OP2800000; OP2800000 (2RS,3RS,4RS,5RS)-2,3,4,5-tetrol
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-22
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges