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Chitobiose dihydrochloride

CAT: 0013-GTR19277408-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277408-01Size:1 mg
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Description
Chitobiose dihydrochloride is a chitosan oligosaccharide consisting of β-1,4-linked glucosamine units.
CAS Number
115350-24-8
Smiles
Cl.Cl.N[C@@H] (C=O) [C@@H] (O) [C@H] (O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1N) [C@H] (O) CO
Molecular Formula
C12H26Cl2N2O9
Molecular Weight
413.25
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Chitobiose Dihydrochloride
CAS Number115350-24-8
PubChem CID129800694
IUPAC Name(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;hydrochloride
Molecular FormulaC12H25ClN2O9
Molecular Weight376.79
Topological Polar Surface Area201
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity390
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)N)O)CO)N)O)O)O.Cl
InChI
InChI=1S/C12H24N2O9.ClH/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;1H/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+;/m1./s1
InChIKey
KIAPINRIHPDKSA-ZRQXRZBYSA-N
Chemical Structure
2D Structure
2D structure of Chitobiose Dihydrochloride
CAS: 115350-24-8
CID: 129800694
Formula: C12H25ClN2O9
MW: 376.79
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.79
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass376.1248581
Monoisotopic Mass376.1248581
Topological Polar Surface Area201 Ų
Heavy Atom Count24
Formal Charge0
Complexity390
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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