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4-Nitrophenylphosphorylcholine

CAT: 0572-TRC-N504465-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N504465-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
21064-69-7
Synonyms
Ethanaminium, 2-[[hydroxy(4-nitrophenoxy)phosphinyl]oxy]-N,N,N-trimethyl-, inner salt; Choline, hydroxide, p-nitrophenyl hydrogen phosphate, inner salt (8CI); 4-Nitrophenyl phosphocholine; p-Nitrophenyl phosphorylcholine
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
C[N+](C)(C)CCOP(=O)([O-])Oc1ccc(cc1)[N+](=O)[O-]
Molecular Formula
C11 H17 N2 O6 P
Molecular Weight
304.24
InChI
InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3
Additionnal Information
IUPAC name: (4-nitrophenyl) 2-(trimethylazaniumyl)ethyl phosphate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

ethanaminium, 2-hydroxy(4-nitrophenoxy)phosphinyloxy-n,n,n-trimethyl-, inner salt
CAS Number21064-69-7
PubChem CID4307994
IUPAC Name(4-nitrophenyl) 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC11H17N2O6P
Molecular Weight304.24
XLogP0.7
Topological Polar Surface Area104
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity362
SMILES
C[N+](C)(C)CCOP(=O)([O-])OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3
InChIKey
NAIXASFEPQPICN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ethanaminium, 2-hydroxy(4-nitrophenoxy)phosphinyloxy-n,n,n-trimethyl-, inner salt
CAS: 21064-69-7
CID: 4307994
Formula: C11H17N2O6P
MW: 304.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.24
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass304.08242326
Monoisotopic Mass304.08242326
Topological Polar Surface Area104 Ų
Heavy Atom Count20
Formal Charge0
Complexity362
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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