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CAS 6003-94-7 Chelidonic Acid Monohydrate molecular structure lightbox
CAS RN: 6003-94-7

Chelidonic Acid Monohydrate

  • Product code: SSC-168614
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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: 5g
  • Available purity: ≥95%
  • 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 6003-94-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

6003-94-7 / 4-oxopyran-2,6-dicarboxylic acid;hydrate

Standard CAS: 6003-94-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6003-94-7
Multi CAS
Yes
Molecular Formula
C7H6O7
Molecular Weight
202.120000
Exact Mass
202.011353
InChI
InChI=1S/C7H4O6.H2O/c8-3-1-4(6(9)10)13-5(2-3)7(11)12;/h1-2H,(H,9,10)(H,11,12);1H2
InChIKey
KJZJAKSEIQOKAK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
42.51
TPSA
136.31

LogP / Solubility

WLOGP
-0.79
MLOGP
-0.69
XLogP3
-0.79
Consensus LogP
-0.76
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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