1,4,7,10,13,16-hexaazacyclooctadecane; tris(sulfuric acid)

• ChemBase ID: 149991
• Molecular Formular: C12H36N6O12S3
• Molecular Mass: 552.64224
• Monoisotopic Mass: 552.15533362
• SMILES: C1CNCCNCCNCCNCCNCCN1.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O
• Canonical SMILES: N1CCNCCNCCNCCNCCNCC1.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O
• InChI: InChI=1S/C12H30N6.3H2O4S/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;3*1-5(2,3)4/h13-18H,1-12H2;3*(H2,1,2,3,4)
• InChIKey: UXVDKNLOZWKLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10,13,16-hexaazacyclooctadecane; tris(sulfuric acid)
• IUPAC Traditional name: 1,4,7,10,13,16-hexaazacyclooctadecane; tris(sulfuric acid)
• Synonyms: 1,4,7,10,13,16-Hexaazacyclooctadecane trisulfate; Hexacyclen trisulfate; 1,4,7,10,13,16-Hexaazacyclooctadecane trisulfate salt; Hexacyclen trisulfate salt; 1,4,7,10,13,16-六氮杂环十八烷三硫酸盐; 六环烯三硫酸盐; 1,4,7,10,13,16-六氮杂环十八烷 三硫酸盐; 六环烯 三硫酸盐

Database IDs

• CAS Number: 56187-09-8
• MDL Number: MFCD00013154
• Beilstein Number: 5195914
• PubChem SID: 162244153; 24874143; 24851622
• PubChem CID: 12710211

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -12.480896
• LogD (pH = 7.4): -8.84543
• Log P: -2.1864204
• Molar Refractivity: 76.3464 cm^3
• Polarizability: 31.281649 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: MK9330000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥90% (CHN)
• Grade: technical
• Empirical Formula (Hill Notation): C12H30N6 · 3H2SO4

DETAILS

Sigma Aldrich - 193933

Packaging
1, 5 g in glass bottle
Application
Ligand used in the preparation of transition metal complexes1 and in chromium-initiated radical copolymerization reactions.2