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CAS 1456553-26-6 GalNAcβ(1-3)GlcNAc-β-pNP molecular structure lightbox
CAS RN: 1456553-26-6

GalNAcβ(1-3)GlcNAc-β-pNP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250622 2mg Out of stock 8-10 business days Inquiry
  • Product code: ICTG0352
  • Purity/Analytical Methods: >98.0%(HPLC)
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1456553-26-6 / N-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 1456553-26-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1456553-26-6
Multi CAS
No
Molecular Formula
C22H31N3O13
Molecular Weight
545.500000
Exact Mass
545.185688
SMILES
CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)C)CO)O)O
InChI
InChI=1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)
InChIKey
HXQAUFSCNOLKJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
7
Molar refractivity
123.32
TPSA
239.41

LogP / Solubility

WLOGP
-3.11
MLOGP
-2.7
XLogP3
-2
Consensus LogP
-2.6
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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