(1R,2s)-4,6-diaminocyclohexane-1,2,3-triol

• ChemBase ID: 166014
• Molecular Formular: C6H14N2O3
• Molecular Mass: 162.18696
• Monoisotopic Mass: 162.10044232
• SMILES: C1([C@@H]([C@H](C(CC1N)N)O)O)O
• Canonical SMILES: NC1CC(N)[C@@H]([C@H](C1O)O)O
• InChI: InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2?,3?,4-,5?,6-/m1/s1
• InChIKey: DTFAJAKTSMLKAT-VCTJCEEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2s)-4,6-diaminocyclohexane-1,2,3-triol
• IUPAC Traditional name: (1R,2s)-4,6-diaminocyclohexane-1,2,3-triol
• Synonyms: 2-Deoxy-1,3-myo-inosadiamine; 2-Deoxystreptamine, Dihydrobromide

Database IDs

• CAS Number: 2037-48-1
• PubChem SID: 162260147
• PubChem CID: 71315511

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

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 273-278°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D263500

An important component of several aminocyclitol antibiotics.