(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

• ChemBase ID: 149793
• Molecular Formular: C12H24N2O9
• Molecular Mass: 340.32696
• Monoisotopic Mass: 340.14818036
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)N)O)CO)N)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)O)N
• InChI: InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1
• InChIKey: QLTSDROPCWIKKY-PMCTYKHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol
• IUPAC Traditional name: (2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol
• Synonyms: Chitosan oligosaccharide lactate; 壳聚糖寡糖乳酸

Database IDs

• CAS Number: 148411-57-8
• MDL Number: MFCD02097973
• PubChem SID: 162243955; 24874360
• PubChem CID: 16213812

CALCULATED PROPERTIES

• Acid pKa: 11.718324
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -10.13253
• LogD (pH = 7.4): -6.8737082
• Log P: -4.9171386
• Molar Refractivity: 71.6517 cm^3
• Polarizability: 30.58436 Å^3
• Polar Surface Area: 201.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: oligosaccharide, 60%
• Mol. Weight: average Mn 5,000
• Linear Formula: (C12H24N2O9)n

DETAILS

Sigma Aldrich - 523682

General description
Mn = 4,000 - 6,000
Packaging
1 g in glass bottle
10 g in poly bottle
Physical form
> 90% deacetylated
Application
Water treatment for organic and heavy metal pollutants, biomedical devices, biodegradable packaging, textile finishing for water permeable fabrics, cosmetics.