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CAS 18466-51-8 PELARGONIDIN-3-GLUCOSIDE CHLORIDE molecular structure lightbox
CAS RN: 18466-51-8

PELARGONIDIN-3-GLUCOSIDE CHLORIDE

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260525 1mg In stock Shanghai Inquiry
Batchno.20250513 25mg Out of stock 5-7 business days Inquiry
Batchno.20250225 5mg In stock Shanghai, Chongqing Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260406 1mg Out of stock Inquiry
  • Product code: starshine_CAS18466-51-8
  • Purity/Analytical Methods: >99.0%
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18466-51-8 / (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

Standard CAS: 18466-51-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18466-51-8
Multi CAS
No
Molecular Formula
C21H21ClO10
Molecular Weight
468.800000
Exact Mass
468.082325
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-]
InChI
InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1
InChIKey
CAHGSEFWVUVGGL-UBNZBFALSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
7
Molar refractivity
105.45
TPSA
171.37

LogP / Solubility

WLOGP
-2.32
MLOGP
-2.01
XLogP3
-2.32
Consensus LogP
-2.22
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
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)
-7.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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