1,4,7-Trimethyl-1,4,7-triazacyclononane (stabilized with NaHCO3)

• CAS: 96556-05-7
• Catalog Number: ACM96556057
• Category: Other Products
• Molecular Weight: 171.288g/mol
• Molecular Formula: C9H21N3
• Synonyms: FT-0642327; I14-28904; SCHEMBL151183; BBL100621; AC1LC32Y; 96556-05-7; InChI=1/C9H21N3/c1-10-4-6-11(2)8-9-12(3)7-5-10/h4-9H2,1-3H; DS-18409; CS-0043769; Octahydro-1,4,7-trimethyl-1H-1,4,7-triazonine
• IUPAC Name: 1,4,7-trimethyl-1,4,7-triazonane
• Canonical SMILES: CN1CCN(CCN(CC1)C)C
• InChI: InChI=1S/C9H21N3/c1-10-4-6-11(2)8-9-12(3)7-5-10/h4-9H2,1-3H3
• InChI Key: WLDGDTPNAKWAIR-UHFFFAOYSA-N
• Storage: 2-8°C
• Complexity: 91.2
• Covalently-Bonded Unit Count: 1
• EC Number: 619-228-2
• Exact Mass: 171.174g/mol
• H-Bond Acceptor: 3
• Heavy Atom Count: 12
• Monoisotopic Mass: 171.174g/mol
• Topological Polar Surface Area: 9.7A^2

Synthetic Use

Upstream Synthesis Route 1

• 50-00-0
• 52667-89-7

• 96556-05-7

Reference: [1] Patent: US7674866, 2010, B2, . Location in patent: Page/Page column 17

Upstream Synthesis Route 2

• 4730-54-5
• 74-88-4

• 96556-05-7

Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1991, # 1, p. 137 - 146
[2] Patent: EP3281643, 2018, A2, . Location in patent: Paragraph 0102; 0103

Upstream Synthesis Route 3

• 52667-89-7

• 96556-05-7

Reference: [1] Chemical Communications, 2007, # 18, p. 1855 - 1857

Upstream Synthesis Route 4

• 4730-54-5
• 74-88-4

• 96556-05-7

Reference: [1]Journal of the Chemical Society. Perkin transactions II,1991,p. 137 - 146
[2]Patent: EP3281643,2018,A2 .Location in patent: Paragraph 0102; 0103

Upstream Synthesis Route 5

• 52667-89-7

• 96556-05-7

Reference: [1]Chemical Communications,2007,p. 1855 - 1857