{[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methyl}phosphonic acid

• ChemBase ID: 134427
• Molecular Formular: C12H32N4O12P4
• Molecular Mass: 548.297124
• Monoisotopic Mass: 548.096719
• SMILES: C1CN(CCN(CCN(CCN1CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
• Canonical SMILES: OP(=O)(CN1CCN(CCN(CCN(CC1)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)O
• InChI: InChI=1S/C12H32N4O12P4/c17-29(18,19)9-13-1-2-14(10-30(20,21)22)5-6-16(12-32(26,27)28)8-7-15(4-3-13)11-31(23,24)25/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)
• InChIKey: RCXMQNIDOFXYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methyl}phosphonic acid
• IUPAC Traditional name: [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methylphosphonic acid
• Synonyms: 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrayl-tetrakis(methylphosphonic acid); 1,4,7,10-四氮杂环十二烷-1,4,7,10-四基-四(甲基膦酸)

Database IDs

• CAS Number: 91987-74-5
• MDL Number: MFCD01863112
• Beilstein Number: 3579556
• PubChem SID: 162228703; 24888760
• PubChem CID: 124761

CALCULATED PROPERTIES

• Acid pKa: 0.9558138
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 7.4): -13.952781
• Log P: -4.4027715
• Molar Refractivity: 114.3832 cm^3
• Polarizability: 45.728672 Å^3
• Polar Surface Area: 243.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• LogD (pH = 5.5): -13.591109

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (CHN)
• Empirical Formula (Hill Notation): C12H32N4O12P4

DETAILS

Sigma Aldrich - 86728

Other Notes
Complexing agent. Lanthanide complexes are used as NMR shift reagents1,2,3,4; Complexation properties with earth-alkali ions5