{[bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methyl}phosphonic acid

• ChemBase ID: 127196
• Molecular Formular: C9H28N3O15P5
• Molecular Mass: 573.198525
• Monoisotopic Mass: 573.02085036
• SMILES: O=P(O)(O)CN(CP(=O)(O)O)CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
• Canonical SMILES: OP(=O)(CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O
• InChI: InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)
• InChIKey: DUYCTCQXNHFCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methyl}phosphonic acid
• IUPAC Traditional name: [bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methylphosphonic acid
• Synonyms: DTPMPA; Diethylenetriaminepenta(methylene-phosphonic acid); DTPMP; dequest®2060; Dequest® 2060; Diethylenetriaminepentakis(methylphosphonic acid) solution; 二乙烯三胺五甲叉膦酸 溶液

Database IDs

• CAS Number: 15827-60-8
• MDL Number: MFCD00129718
• Beilstein Number: 2068968
• PubChem SID: 162221518; 24862898
• PubChem CID: 85128
• Chemspider ID: 76777
• Wikipedia Title: DTPMP

CALCULATED PROPERTIES

• Acid pKa: 0.9554797
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -14.520013
• LogD (pH = 7.4): -14.8816595
• Log P: -5.3316736
• Molar Refractivity: 108.9098 cm^3
• Polarizability: 44.10639 Å^3
• Polar Surface Area: 297.37 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1789
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1789 8/PG 2

Product Information

• Concentration: ~50% (T)
• Grade: technical
• Compostion: H2O, ~35%; HCl, 15%
• Empirical Formula (Hill Notation): C9H28N3O15P5

DETAILS

Sigma Aldrich - 36818

Other Notes
Multidentate complexing agent1
Packaging
100 mL in glass bottle
Legal Information
Dequest is a registered trademark of Dequest AG