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CAS 207121-42-4 Barium 2-Cyanoethylphosphate Hydrate [Phosphorylating Agent] molecular structure lightbox
CAS RN: 207121-42-4

Barium 2-Cyanoethylphosphate Hydrate [Phosphorylating Agent]

  • Product code: SSC-097541
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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 207121-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

207121-42-4 / barium(2+);2-cyanoethyl phosphate;hydrate

Standard CAS: 207121-42-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
207121-42-4
Multi CAS
No
Molecular Formula
C3H6BaNO5P
Molecular Weight
304.380000
Exact Mass
304.903606
SMILES
C(COP(=O)([O-])[O-])C#N.O.[Ba+2]
InChI
InChI=1S/C3H6NO4P.Ba.H2O/c4-2-1-3-8-9(5,6)7;;/h1,3H2,(H2,5,6,7);;1H2/q;+2;/p-2
InChIKey
WRFBUGCJMZIBRQ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
33.16
TPSA
127.71

LogP / Solubility

WLOGP
-2.46
MLOGP
-2.15
XLogP3
-2.46
Consensus LogP
-2.36
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
-0.28
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.04
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)
-6.32

Drug-likeness / Medicinal Chemistry

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

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