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CAS 18744-58-6 Barium Disodium Ethylenediaminetetraacetate molecular structure lightbox
CAS RN: 18744-58-6

Barium Disodium Ethylenediaminetetraacetate

  • Product code: SSC-087141
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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: 25g
  • 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 18744-58-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞95% 0 Out of Stock Beijing Inquiry

18744-58-6 / disodium;barium(2+);2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

Standard CAS: 18744-58-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18744-58-6
Multi CAS
No
Molecular Formula
C10H12BaN2Na2O8
Molecular Weight
471.520000
Exact Mass
471.944151
SMILES
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ba+2]
InChI
InChI=1S/C10H16N2O8.Ba.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4
InChIKey
QWUZVKLCJXMYJK-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
10
Molar refractivity
58.66
TPSA
167

LogP / Solubility

WLOGP
-13.78
MLOGP
-12.1
XLogP3
-13.78
Consensus LogP
-13.22
Log S (ESOL)
6.65
Class (ESOL)
Highly soluble
Log S (Ali)
6.52
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
7.39
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)
-15.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501

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