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CAS 21085-60-9 Calcium Mesoxalate Trihydrate molecular structure lightbox
CAS RN: 21085-60-9

Calcium Mesoxalate Trihydrate

  • Product code: SSC-100526
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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 21085-60-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shenzhen Inquiry

21085-60-9 / calcium 2-oxopropanedioate

Standard CAS: 21085-60-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21085-60-9
Multi CAS
No
Molecular Formula
C3CaO5
Molecular Weight
156.110000
Exact Mass
155.937164
SMILES
C(=O)(C(=O)[O-])C(=O)[O-].[Ca+2]
InChI
InChI=1S/C3H2O5.Ca/c4-1(2(5)6)3(7)8;/h(H,5,6)(H,7,8);/q;+2/p-2
InChIKey
YYJSBERANQTJJH-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
9
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
20.77
TPSA
97.33

LogP / Solubility

WLOGP
-4.33
MLOGP
-3.81
XLogP3
-4.33
Consensus LogP
-4.16
Log S (ESOL)
2.05
Class (ESOL)
Highly soluble
Log S (Ali)
2.28
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.68
Class (SILICOS-IT)
Highly 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)
-6.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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