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

• ChemBase ID: 139275
• Molecular Formular: C17H44N3O15P5
• Molecular Mass: 685.411165
• Monoisotopic Mass: 685.14605087
• SMILES: C(CCCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
• Canonical SMILES: OP(=O)(CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)O
• InChI: InChI=1S/C17H44N3O15P5/c21-36(22,23)13-18(9-5-1-3-7-11-19(14-37(24,25)26)15-38(27,28)29)10-6-2-4-8-12-20(16-39(30,31)32)17-40(33,34)35/h1-17H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)
• InChIKey: YWMWZKYVGNWJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[bis({6-[bis(phosphonomethyl)amino]hexyl})amino]methyl}phosphonic acid
• IUPAC Traditional name: [bis({6-[bis(phosphonomethyl)amino]hexyl})amino]methylphosphonic acid
• Synonyms: Bis(hexamethylene)triamine-pentakis(methylphosphonic acid) solution; 二亚己基三胺五亚甲基磷酸 溶液

Database IDs

• CAS Number: 34690-00-1
• MDL Number: MFCD01862934
• Beilstein Number: 2201286
• PubChem SID: 24848904; 162233523
• PubChem CID: 118717

CALCULATED PROPERTIES

• Acid pKa: 0.955492
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -11.741857
• LogD (pH = 7.4): -12.103497
• Log P: -2.5535185
• Molar Refractivity: 146.3338 cm^3
• Polarizability: 58.399387 Å^3
• Polar Surface Area: 297.37 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.24 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Concentration: ~50% in H2O
• Grade: technical
• Empirical Formula (Hill Notation): C17H44N3O15P5