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CAS 2450-53-5 3,5-Dicaffeoylquinic acid molecular structure lightbox
CAS RN: 2450-53-5

3,5-Dicaffeoylquinic acid

Product Availability

Choose a grade to view its available package options.

10 package records10 with current stock4 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250314 5mg / 25mg / 100mg / 500mg Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251125 100mg In stock Shanghai Inquiry
Batchno.20260130 10mg In stock Shanghai Inquiry
Batchno.20250821 1g In stock Shanghai Inquiry
Batchno.20260628 1mg In stock Shanghai Inquiry
Batchno.20260116 250mg In stock Shanghai Inquiry
Batchno.20251014 50mg In stock Shanghai Inquiry
Batchno.20260319 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260123 20mg In stock Shanghai, Shandong, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260529 20mg In stock Inquiry
  • Product code: SSC-119135
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥96%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2450-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥96% 0 Out of Stock Shanghai Inquiry

2450-53-5 / 1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid

Standard CAS: 2450-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2450-53-5
Multi CAS
No
Molecular Formula
C25H24O12
Molecular Weight
516.400000
Exact Mass
516.126776
SMILES
C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
InChIKey
KRZBCHWVBQOTNZ-RDJMKVHDSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
7
Molar refractivity
125.2
TPSA
211.28

LogP / Solubility

WLOGP
1.03
MLOGP
0.94
XLogP3
1.5
Consensus LogP
1.16
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly 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)
-5.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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