2,2-dimethoxy-3-(phosphonooxy)propanoic acid; tris(cyclohexanamine)

• ChemBase ID: 136688
• Molecular Formular: C23H50N3O8P
• Molecular Mass: 527.632161
• Monoisotopic Mass: 527.33355221
• SMILES: COC(COP(=O)(O)O)(C(=O)O)OC.C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.COC(C(=O)O)(COP(=O)(O)O)OC
• InChI: InChI=1S/3C6H13N.C5H11O8P/c3*7-6-4-2-1-3-5-6;1-11-5(12-2,4(6)7)3-13-14(8,9)10/h3*6H,1-5,7H2;3H2,1-2H3,(H,6,7)(H2,8,9,10)
• InChIKey: KDLGSQCPSVLOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethoxy-3-(phosphonooxy)propanoic acid; tris(cyclohexanamine)
• IUPAC Traditional name: 2,2-dimethoxy-3-(phosphonooxy)propanoic acid; tris(cyclohexylamine)
• Synonyms: 2,2-Dimethoxypropanoic acid 3-phosphate; Hydroxypyruvic acid dimethyl ketal phosphate tri(cyclohexylammonium) salt; 2,2-二甲氧基丙酸 3-磷酸酯; 羟基丙酮酸二甲基缩酮磷酸酯 三环己铵盐

Database IDs

• CAS Number: 3913-50-6
• MDL Number: MFCD00058333
• PubChem SID: 162230958; 24895452
• PubChem CID: 16219469

CALCULATED PROPERTIES

• Acid pKa: 0.72942287
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.3099184
• LogD (pH = 7.4): -7.713585
• Log P: -0.39354733
• Molar Refractivity: 42.3012 cm^3
• Polarizability: 17.343203 Å^3
• Polar Surface Area: 122.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Linear Formula: C5H11O8P(C6H13N)3

DETAILS

Sigma Aldrich - H1378

Packaging
Instructions for preparing the free acid from this salt accompany each package. A package of specially washed Dowex® 50X4-200R is also included at no extra charge.
Legal Information
DOWEX is a registered trademark of The Dow Chemical Company or an affiliated company of Dow