[({6-[bis(phosphonomethyl)amino]hexyl}(phosphonomethyl)amino)methyl]phosphonic acid

• ChemBase ID: 152573
• Molecular Formular: C10H28N2O12P4
• Molecular Mass: 492.230564
• Monoisotopic Mass: 492.05927087
• SMILES: C(CCCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O
• Canonical SMILES: OP(=O)(CN(CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)O
• InChI: InChI=1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
• InChIKey: KIDJHPQACZGFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({6-[bis(phosphonomethyl)amino]hexyl}(phosphonomethyl)amino)methyl]phosphonic acid
• IUPAC Traditional name: ({6-[bis(phosphonomethyl)amino]hexyl}(phosphonomethyl)amino)methylphosphonic acid
• Synonyms: Dequest® 2054; Hexamethylenediamine-N,N,N′,N′-tetrakis(methylphosphonic acid) solution; 己二胺四甲叉膦酸 溶液

Database IDs

• CAS Number: 23605-74-5
• EC Number: 231-791-2
• MDL Number: MFCD00058890
• Beilstein Number: 2405158
• PubChem SID: 162246718
• PubChem CID: 90209

CALCULATED PROPERTIES

• Acid pKa: 0.955492
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -12.030242
• LogD (pH = 7.4): -12.391882
• Log P: -2.8419032
• Molar Refractivity: 99.026 cm^3
• Polarizability: 39.799126 Å^3
• Polar Surface Area: 236.6 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Concentration: ~25% in H2O (T)
• Grade: technical
• Empirical Formula (Hill Notation): C10H28N2O12P4

DETAILS

Sigma Aldrich - 52647

Packaging
50 mL in poly bottle
Legal Information
Dequest is a registered trademark of Dequest AG