calcium tetrahydrate chloride 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase ID: 132978
• Molecular Formular: C5H21CaClNO8P
• Molecular Mass: 329.726901
• Monoisotopic Mass: 329.03192193
• SMILES: C[N+](C)(C)CCOP(=O)([O-])[O-].O.O.O.O.[Cl-].[Ca+2]
• Canonical SMILES: [O-]P(=O)(OCC[N+](C)(C)C)[O-].O.O.O.O.[Cl-].[Ca+2]
• InChI: InChI=1S/C5H14NO4P.Ca.ClH.4H2O/c1-6(2,3)4-5-10-11(7,8)9;;;;;;/h4-5H2,1-3H3,(H-,7,8,9);;1H;4*1H2/q;+2;;;;;/p-2
• InChIKey: JGULOZKZZMBGFX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium tetrahydrate chloride 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC Traditional name: calcium tetrahydrate chloride choline phosphate
• Synonyms: Phosphorylcholine chloride calcium salt tetrahydrate; Calcium phosphorylcholine chloride; Choline chloride phosphate calcium salt; Choline phosphate chloride; Phosphorocholine chloride calcium salt; Phosphorylcholine chloride calcium salt; Phosphocholine chloride calcium salt tetrahydrate

Database IDs

• CAS Number: 72556-74-2
• EC Number: 225-403-0
• MDL Number: MFCD00149983
• Beilstein Number: 4835230
• PubChem SID: 24898096; 162227255
• PubChem CID: 16219816

CALCULATED PROPERTIES

• Acid pKa: 1.1498435
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8443494
• LogD (pH = 7.4): -3.9787655
• Log P: -4.7858353
• Molar Refractivity: 50.8235 cm^3
• Polarizability: 16.22871 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97.0% (AT); 98%
• Grade: Sigma Grade
• Linear Formula: CaO3POCH2CH2N(Cl)(CH3)3 · 4H2O; ClN(CH3)3CH2CH2OPO3Ca·4H2O

DETAILS

Sigma Aldrich - P0378

包装
10 mg in autosmp vl
5, 25, 50 g in poly bottle

Sigma Aldrich - 79413

Other Notes
Preparation of free phosphocholine1