1,4,7,10,13,16-hexaazacyclooctadecane

• ChemBase ID: 152283
• Molecular Formular: C12H30N6
• Molecular Mass: 258.4068
• Monoisotopic Mass: 258.25319499
• SMILES: C1CNCCNCCNCCNCCNCCN1
• Canonical SMILES: N1CCNCCNCCNCCNCCNCC1
• InChI: InChI=1S/C12H30N6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h13-18H,1-12H2
• InChIKey: RVJABZUDCPZPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10,13,16-hexaazacyclooctadecane
• IUPAC Traditional name: 1,4,7,10,13,16-hexaazacyclooctadecane
• Synonyms: 1,4,7,10,13,16-Hexaazacyclooctadecane; Hexacyclen; 1,4,7,10,13,16-六氮杂环十八烷; 六环烯

Database IDs

• CAS Number: 296-35-5
• EC Number: 206-042-8
• MDL Number: MFCD00042750
• Beilstein Number: 1105038
• PubChem SID: 24874136; 162246428
• PubChem CID: 41779

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

Physical Property

• Melting Point: 147-152 °C

Safety Information

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

Product Information

• Purity: ≥97.0% (NT)
• Empirical Formula (Hill Notation): C12H30N6

DETAILS

Sigma Aldrich - 52045

Other Notes
Nitrogen analog of 18-crown-6 in which the secondary amines act as excellent electron donors to transition metal cations. Review1
Packaging
100 mg in poly tube