tert-Butyl 1,4-diazocane-1-carboxylate

• CAS: 112275-50-0
• Catalog Number: ACM112275500
• Category: Organic Phosphine Compounds
• Molecular Weight: 200.28
• Molecular Formula: C₁₀H₂₀N₂O₂
• Synonyms: 1-BOC-hexahydro-1,4-diazepine; 1-Boc-homopiperazine; tert-butyl 1,4-diazepane-1-carboxylate; tert-Butyl homopiperazine-1-carboxylate; tert-Butyl 1,4-diazepane-1-carboxylate
• IUPAC Name: tert-butyl1,4-diazepane-1-carboxylate
• Canonical SMILES: CC(C)(C)OC(=O)N1CCCNCC1
• InChI Key: WDPWEXWMQDRXAL-UHFFFAOYSA-N
• Boiling Point: 92-96ºC (0.5 mmHg)
• Flash Point: 110ºC
• Density: 1.029
• Exact Mass: 200.15200
• Hazard Statements: Xi:Irritant
• Safety Description: S26-S36
• WGK Germany: 3

Custom Q&A

What is the molecular formula of tert-Butyl 1,4-diazocane-1-carboxylate?

The molecular formula is C10H20N2O2.

What is the molecular weight of tert-Butyl 1,4-diazocane-1-carboxylate?

The molecular weight is 200.28 g/mol.

What is the IUPAC name of tert-Butyl 1,4-diazocane-1-carboxylate?

The IUPAC name is tert-butyl 1,4-diazepane-1-carboxylate.

What is the InChI of tert-Butyl 1,4-diazocane-1-carboxylate?

The InChI is InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3.

What is the InChIKey of tert-Butyl 1,4-diazocane-1-carboxylate?

The InChIKey is WDPWEXWMQDRXAL-UHFFFAOYSA-N.

What is the canonical SMILES of tert-Butyl 1,4-diazocane-1-carboxylate?

The canonical SMILES is CC(C)(C)OC(=O)N1CCCNCC1.

What is the CAS number of tert-Butyl 1,4-diazocane-1-carboxylate?

The CAS number is 112275-50-0.

What is the European Community (EC) number of tert-Butyl 1,4-diazocane-1-carboxylate?

The European Community (EC) number is 628-955-4.

What is the DSSTox Substance ID of tert-Butyl 1,4-diazocane-1-carboxylate?

The DSSTox Substance ID is DTXSID30373214.

Is tert-Butyl 1,4-diazocane-1-carboxylate a canonicalized compound?

Yes, tert-Butyl 1,4-diazocane-1-carboxylate is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 505-66-8
• 24424-99-5

• 112275-50-0

Reference: [1] Patent: EP2578588, 2013, A1, . Location in patent: Paragraph 0110; 0111

Upstream Synthesis Route 2

• 505-66-8
• 1070-19-5

• 112275-50-0

Reference: [1] Patent: CN106810467, 2017, A, . Location in patent: Paragraph 0020; 0044; 0046

Upstream Synthesis Route 3

• 505-66-8

• 112275-50-0

Reference: [1] Patent: US6262046, 2001, B1,

Downstream Synthesis Route 1

• 626-55-1
• 112275-50-0

• 223797-48-6

Reference: [1]Location in patent: experimental part
Schön, Uwe; Messinger, Josef; Buckendahl; Prabhu; Konda
[Tetrahedron, 2009, vol. 65, # 39, p. 8125 - 8131]

Downstream Synthesis Route 2

• 350-46-9
• 112275-50-0

• 220220-23-5

Reference: [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - EP1764367, 2007, A1
Location in patent: Page/Page column 96

Downstream Synthesis Route 3

• 420846-72-6
• 112275-50-0

• 763111-56-4

Reference: [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 6581 - 6591
[2]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1040 - 1044

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