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CAS 16904-96-4 Phosphocholine Chloride Sodium Salt [for Cholinesterase Substrate] molecular structure lightbox
CAS RN: 16904-96-4

Phosphocholine Chloride Sodium Salt [for Cholinesterase Substrate]

  • Product code: SSC-073688
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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: 1g
  • Available purity: ≥97%
  • 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 16904-96-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

16904-96-4 / disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride

Standard CAS: 16904-96-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16904-96-4
Multi CAS
No
Molecular Formula
C5H13ClNNa2O4P
Molecular Weight
263.570000
Exact Mass
263.006611
SMILES
C[N+](C)(C)CCOP(=O)([O-])[O-].[Na+].[Na+].[Cl-]
InChI
InChI=1S/C5H14NO4P.ClH.2Na/c1-6(2,3)4-5-10-11(7,8)9;;;/h4-5H2,1-3H3,(H-,7,8,9);1H;;/q;;2*+1/p-2
InChIKey
HMCRHROSIPYRGL-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
36.46
TPSA
72.42

LogP / Solubility

WLOGP
-10.45
MLOGP
-9.19
XLogP3
-10.45
Consensus LogP
-10.03
Log S (ESOL)
5.37
Class (ESOL)
Highly soluble
Log S (Ali)
5.82
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
6.82
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)
-11.75

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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