(3-hydroxy-2,2-dimethoxypropoxy)phosphonic acid bis(cyclohexanamine) hydrate

• ChemBase ID: 131955
• Molecular Formular: C17H41N2O8P
• Molecular Mass: 432.489801
• Monoisotopic Mass: 432.26005291
• SMILES: COC(CO)(COP(=O)(O)O)OC.C1CCC(CC1)N.C1CCC(CC1)N.O
• Canonical SMILES: NC1CCCCC1.NC1CCCCC1.COC(COP(=O)(O)O)(OC)CO.O
• InChI: InChI=1S/2C6H13N.C5H13O7P.H2O/c2*7-6-4-2-1-3-5-6;1-10-5(3-6,11-2)4-12-13(7,8)9;/h2*6H,1-5,7H2;6H,3-4H2,1-2H3,(H2,7,8,9);1H2
• InChIKey: VLAXTWUGYVRHHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxy-2,2-dimethoxypropoxy)phosphonic acid bis(cyclohexanamine) hydrate
• IUPAC Traditional name: 3-hydroxy-2,2-dimethoxypropoxyphosphonic acid bis(cyclohexylamine) hydrate
• Synonyms: Dihydroxyacetone phosphate dimethyl ketal bis(cyclohexylammonium) salt monohydrate

Database IDs

• CAS Number: 102783-60-8
• MDL Number: MFCD00167150
• PubChem SID: 162226232
• PubChem CID: 71308499

CALCULATED PROPERTIES

• Acid pKa: 0.92237175
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.370688
• LogD (pH = 7.4): -4.658096
• Log P: -0.8660111
• Molar Refractivity: 42.3587 cm^3
• Polarizability: 17.273941 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - D7878

包装
Package of specially washed Dowex® 50×4-200R is also included for preparing a solution of dihydroxyacetone phosphate from this derivative. Instructions for preparing this solution accompany each package.
法律信息
DOWEX is a registered trademark of The Dow Chemical Company or an affiliated company of Dow