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CAS 160369-85-7 5-Bromo-4-chloro-3-indolyl-alpha-D-N-acetylneuraminic acid sodium salt molecular structure lightbox
CAS RN: 160369-85-7

5-Bromo-4-chloro-3-indolyl-alpha-D-N-acetylneuraminic acid sodium salt

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250206 2mg / 10mg / 100mg / 250mg Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS160369-85-7
  • Purity/Analytical Methods: >99.0%
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160369-85-7 / sodium (2S,4S,5R,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

Standard CAS: 160369-85-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
160369-85-7
Multi CAS
No
Molecular Formula
C19H21BrClN2NaO9
Molecular Weight
559.700000
Exact Mass
558.001660
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])OC2=CNC3=C2C(=C(C=C3)Br)Cl)O.[Na+]
InChI
InChI=1S/C19H22BrClN2O9.Na/c1-7(25)23-15-10(26)4-19(18(29)30,32-17(15)16(28)11(27)6-24)31-12-5-22-9-3-2-8(20)14(21)13(9)12;/h2-3,5,10-11,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30);/q;+1/p-1/t10-,11+,15+,16+,17+,19+;/m0./s1
InChIKey
MNWWXEDVLXNFDD-GNZCRVNMSA-M

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
6
Molar refractivity
111.58
TPSA
184.4

LogP / Solubility

WLOGP
-4.22
MLOGP
-3.67
XLogP3
-4.22
Consensus LogP
-4.04
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very 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)
-9.13

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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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