1,4,7,10-Tetraazacyclododecane

• CAS: 294-90-6
• Catalog Number: ACM294906
• Category: Polymer/Macromolecule
• Molecular Weight: 172.276g/mol
• Molecular Formula: C8H20N4
• Synonyms: MLS000069489; Cyclen, 97%; AJ-75747; BP-21532; CHEBI:37391; KRYPTOFIX 11 AZA; EC 425-450-9; 964584YO2O; AM20090388; NCGC00018128-02
• IUPAC Name: 1,4,7,10-tetrazacyclododecane
• SMILES: C1CNCCNCCNCCN1
• InChI: InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2
• InChI Key: QBPPRVHXOZRESW-UHFFFAOYSA-N
• Application: Macrocyclic aza analogue of the crown ether 12-crown-4. Cyclen compounds are capable of selectively binding cations and are used as a ligand with chemicals used in MRI contrast (as well ass other imaging) agents.
• Storage: Refrigerator
• Complexity: 65.1
• Covalently-Bonded Unit Count: 1
• EC Number: 425-450-9
• Exact Mass: 172.169g/mol
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Heavy Atom Count: 12
• Monoisotopic Mass: 172.169g/mol
• NSC Number: 629374
• Topological Polar Surface Area: 48.1A^2
• UNII: 964584YO2O

Custom Q&A

What is the molecular formula of 1,4,7,10-tetraazacyclododecane?

The molecular formula of 1,4,7,10-tetraazacyclododecane is C8H20N4.

What is the molecular weight of 1,4,7,10-tetraazacyclododecane?

The molecular weight of 1,4,7,10-tetraazacyclododecane is 172.27 g/mol.

What is the IUPAC name of 1,4,7,10-tetraazacyclododecane?

The IUPAC name of 1,4,7,10-tetraazacyclododecane is 1,4,7,10-tetrazacyclododecane.

What is the InChIKey of 1,4,7,10-tetraazacyclododecane?

The InChIKey of 1,4,7,10-tetraazacyclododecane is QBPPRVHXOZRESW-UHFFFAOYSA-N.

What is the Canonical SMILES of 1,4,7,10-tetraazacyclododecane?

The Canonical SMILES of 1,4,7,10-tetraazacyclododecane is C1CNCCNCCNCCN1.

How many hydrogen bond donor counts does 1,4,7,10-tetraazacyclododecane have?

1,4,7,10-tetraazacyclododecane has 4 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does 1,4,7,10-tetraazacyclododecane have?

1,4,7,10-tetraazacyclododecane has 4 hydrogen bond acceptor counts.

What is the topological polar surface area of 1,4,7,10-tetraazacyclododecane?

The topological polar surface area of 1,4,7,10-tetraazacyclododecane is 48.1Ų.

How many heavy atoms does 1,4,7,10-tetraazacyclododecane have?

1,4,7,10-tetraazacyclododecane has 12 heavy atoms.

What is the formal charge of 1,4,7,10-tetraazacyclododecane?

The formal charge of 1,4,7,10-tetraazacyclododecane is 0.

Synthetic Use

Upstream Synthesis Route 1

• 10045-25-7

• 294-90-6

Reference: [1]Current Patent Assignee: DOSHISHA UNIVERSITY - JP2021/42186, 2021, A
Location in patent: Paragraph 0058-0059
[2]Current Patent Assignee: CHEMSTONE - CN110698419, 2020, A
Location in patent: Paragraph 0061; 0062; 0063
[3]Buoeen, Solfrid; Dale, Johannes; Krane, Jostein
[Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry, 1984, vol. 38, # 9, p. 773 - 778]
[4]Current Patent Assignee: XIAMEN HUAXING CHEMICAL - CN103360333, 2016, B
Location in patent: Paragraph 0083-0085; 0087; 0092-0093
[5]Current Patent Assignee: SHANGHAI LINKCHEM TECH - CN107915691, 2018, A
Location in patent: Sheet 0041; 0042

Downstream Synthesis Route 1

• 79-11-8
• 294-90-6

• 60239-18-1

Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2003, vol. 46, # 3, p. 197 - 209
[2] Dalton Transactions, 2016, vol. 45, # 23, p. 9553 - 9564
[3] Patent: WO2014/114664, 2014, A1, . Location in patent: Page/Page column 28-29
[4] Patent: WO2015/117911, 2015, A1, . Location in patent: Paragraph 0081; 0082; 0083; 0084
[5] Patent: CN104447598, 2017, B, . Location in patent: Paragraph 0096; 0098; 0099

Downstream Synthesis Route 2

• 3926-62-3
• 294-90-6

• 60239-18-1

Reference: [1] Patent: WO2017/103258, 2017, A1, . Location in patent: Page/Page column 9; 10; 11

Downstream Synthesis Route 3

• 294-90-6

• 5460-29-7

Reference: [1] Patent: US2014/154815, 2014, A1, . Location in patent: Page/Page column

Downstream Synthesis Route 4

• 100-39-0
• 294-90-6

• 112193-83-6

Reference: [1]Chuburu; Le Baccon; Handel
[Tetrahedron, 2001, vol. 57, # 12, p. 2385 - 2390]

Downstream Synthesis Route 5

• 50-00-0
• 294-90-6

• 91987-74-5

Reference: [1]Wilson, Jennifer M.; Giordani, Federica; Farrugia, Louis J.; Barrett, Michael P.; Robins, David J.; Sutherland, Andrew
[Organic and Biomolecular Chemistry, 2007, vol. 5, # 22, p. 3651 - 3656]

* For details of the synthesis route, please refer to the original source to ensure accuracy.