[(2R)-2,3-dihydroxypropoxy]phosphonic acid; bis(cyclohexanamine)

• ChemBase ID: 106164
• Molecular Formular: C15H35N2O6P
• Molecular Mass: 370.421961
• Monoisotopic Mass: 370.22327348
• SMILES: NC1CCCCC1.NC1CCCCC1.OC[C@@H](O)COP(=O)(O)O
• Canonical SMILES: NC1CCCCC1.NC1CCCCC1.OC[C@H](COP(=O)(O)O)O
• InChI: InChI=1S/2C6H13N.C3H9O6P/c2*7-6-4-2-1-3-5-6;4-1-3(5)2-9-10(6,7)8/h2*6H,1-5,7H2;3-5H,1-2H2,(H2,6,7,8)/t;;3-/m..1/s1
• InChIKey: FWIDSLORBURWJY-CFMHHUGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2,3-dihydroxypropoxy]phosphonic acid; bis(cyclohexanamine)
• IUPAC Traditional name: 3-phosphoglycerol; bis(cyclohexylamine)
• Synonyms: L-α-Glycerol phosphate bis(cyclohexylammonium) salt; L-α-Glycerophosphate bis(cyclohexylammonium) salt; sn-Glycerol 3-phosphate bis(cyclohexylammonium) salt; L-α-GLYCEROL PHOSPHATE BIS(CYCLOHEXYLAMMONIUM) SALT

Database IDs

• CAS Number: 29849-82-9
• EC Number: 249-889-9
• MDL Number: MFCD00063022
• Beilstein Number: 6831546
• PubChem SID: 162087197; 24895325
• PubChem CID: 16219444

CALCULATED PROPERTIES

• Acid pKa: 1.5077547
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.366909
• LogD (pH = 7.4): -5.247459
• Log P: -1.9625801
• Molar Refractivity: 31.389 cm^3
• Polarizability: 12.865609 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥93%; ≥94.0% (GC)
• Empirical Formula (Hill Notation): C3H9O6P · 2C6H13N