barium(2+) ion 3-(phosphonatooxy)propanenitrile dihydrate

• ChemBase ID: 145555
• Molecular Formular: C3H8BaNO6P
• Molecular Mass: 322.399481
• Monoisotopic Mass: 322.91417061
• SMILES: C(COP(=O)([O-])[O-])C#N.O.O.[Ba+2]
• Canonical SMILES: N#CCCOP(=O)([O-])[O-].O.O.[Ba+2]
• InChI: InChI=1S/C3H6NO4P.Ba.2H2O/c4-2-1-3-8-9(5,6)7;;;/h1,3H2,(H2,5,6,7);;2*1H2/q;+2;;/p-2
• InChIKey: SFFRVKYTJRRUNW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion 3-(phosphonatooxy)propanenitrile dihydrate
• IUPAC Traditional name: barium(2+) ion 3-(phosphonatooxy)propanenitrile dihydrate
• Synonyms: 3-(Phosphonooxy)propanenitrile barium salt hydrate; 2-Cyanoethyl phosphate barium salt hydrate; Barium 2-cyanoethylphosphate hydrate; Barium 2-cyanoethyl phosphate; Phosphoric acid 2-cyanoethyl ester barium salt; 2-Cyanoethyl phosphate barium salt dihydrate; 2-氰乙基磷酸 钡盐 水合物; 2-氰乙基磷酸钡水合物; 2-氰乙基磷酸钡; 磷酸2-氰乙基酯 钡盐; 2-氰乙基磷酸 钡盐 二水合物

Database IDs

• CAS Number: 5015-38-3; 207121-42-4
• EC Number: 225-696-5
• MDL Number: MFCD00150047
• Beilstein Number: 5662807
• PubChem SID: 162239760; 24857083; 24848769
• PubChem CID: 21312900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2786443
• LogD (pH = 7.4): -4.1937447
• Log P: -0.8691982
• Molar Refractivity: 26.6541 cm^3
• Polarizability: 11.117745 Å^3
• Polar Surface Area: 96.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.4628919

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥95.0%
• Linear Formula: NCCH2CH2OPO3Ba · 2H2O; NCCH2CH2OPO3Ba · xH2O

DETAILS

Sigma Aldrich - 146234

Other Notes
Contains barium acetate
Packaging
5, 25 g in glass bottle
Application
Reactant for NMR structural characterization of substrates bound to the active site of N-Acetylglucosaminyltransferase V1

Sigma Aldrich - 28310

Packaging
5 g in glass bottle