(1R,2r,3S,4R,6S)-4,6-diaminocyclohexane-1,2,3-triol dihydrobromide

• ChemBase ID: 142994
• Molecular Formular: C6H16Br2N2O3
• Molecular Mass: 324.01084
• Monoisotopic Mass: 321.95276638
• SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O)O)O)N.Br.Br
• Canonical SMILES: N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O)O)O.Br.Br
• InChI: InChI=1S/C6H14N2O3.2BrH/c7-2-1-3(8)5(10)6(11)4(2)9;;/h2-6,9-11H,1,7-8H2;2*1H/t2-,3+,4+,5-,6-
• InChIKey: FQPOWLZRZNUTOR-SKIYRPIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2r,3S,4R,6S)-4,6-diaminocyclohexane-1,2,3-triol dihydrobromide
• IUPAC Traditional name: deoxystreptamine dihydrobromide
• Synonyms: 2-DOS · 2HBr; 4t,6t-Diamino-cyclohexan-1r,2t,3c-triol; 2-Deoxystreptamine dihydrobromide; 4t,6t-二氨基-环己-1r,2t,3c-三醇; 2-脱氧链霉胺 二氢溴酸

Database IDs

• CAS Number: 84107-26-6
• Beilstein Number: 3692825
• PubChem SID: 162237220
• PubChem CID: 71307487

CALCULATED PROPERTIES

• Acid pKa: 12.887129
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -8.435605
• LogD (pH = 7.4): -5.790353
• Log P: -3.3054786
• Molar Refractivity: 37.9929 cm^3
• Polarizability: 16.03129 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (TLC)
• Empirical Formula (Hill Notation): C6H14N2O3 · 2HBr

DETAILS

Sigma Aldrich - 714216

Packaging
500 mg in glass bottle