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CAS 114460-21-8 CALCIUM ACETATE HYDRATE molecular structure lightbox
CAS RN: 114460-21-8

CALCIUM ACETATE HYDRATE

  • Product code: SSC-014248
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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: 100g
  • 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 114460-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

114460-21-8 / calcium;diacetate;hydrate

Calcium acetate monohydrate | Calcium acetate hydrate | Calcium diacetate monohydrate

Standard CAS: 114460-21-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
114460-21-8
Multi CAS
Yes
Molecular Formula
C4H8CaO5
Molecular Weight
176.180000
Exact Mass
175.999764
SMILES
CC(=O)[O-].CC(=O)[O-].O.[Ca+2]
InChI
InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2
InChIKey
XQKKWWCELHKGKB-UHFFFAOYSA-L
Synonyms
Calcium acetate monohydrate Calcium acetate hydrate Calcium diacetate monohydrate ACETIC ACID, CALCIUM SALT, MONOHYDRATE Calcium acetate, monohydrate

Physical Properties

Physical Description
Solid; [Merck Index] White powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
30.73
TPSA
111.76

LogP / Solubility

WLOGP
-3.69
MLOGP
-3.25
XLogP3
-3.69
Consensus LogP
-3.54
Log S (ESOL)
1.39
Class (ESOL)
Highly soluble
Log S (Ali)
1.66
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.26
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)
-6.42

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 38 of 38 companies. For more detailed information, please visit ECHA C&L website.

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