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35061-50-8

35061-50-8 structural image
Product Name: N,N'-Diacetylchitobiose
Formula: C16H28N2O11
Synonyms: 2-Acetamido-2-deoxy-4-O-(2-acetamido-2-deoxy-β-D-gluco-pyranosyl)-D-glucopyranose;4-O-(2-Acetamido-2-deoxy-β-D-glucopyranosyl)-2-acetamido-2-deoxy-D-glucose;Chitobiose
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CHEMICAL AND PHYSICAL PROPERTIES

Collision Cross Section 192.9 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313:IF SKIN irritation occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 424.40 g/mol
XLogP3 -4.7
Hydrogen Bond Donor Count 8
Hydrogen Bond Acceptor Count 11
Rotatable Bond Count 6
Exact Mass 424.16930971 g/mol
Monoisotopic Mass 424.16930971 g/mol
Topological Polar Surface Area 207 Ų
Heavy Atom Count 29
Formal Charge 0
Complexity 579
Isotope Atom Count 0
Defined Atom Stereocenter Count 9
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

N,N'-diacetylchitobiose is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a beta-D-glucosaminyl-(1->4)-D-glucosamine.