1,2,3,4-Tetrahydronaphthalen-1-yl isocyanide

Base Information

• Chemical Name: 1,2,3,4-Tetrahydronaphthalen-1-yl isocyanide
• CAS No.: 602262-90-8
• Molecular Formula: C11H11N
• Molecular Weight: 157.21174
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID401276795
• Mol file: 602262-90-8.mol

Synonyms:602262-90-8;1-isocyano-1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydronaphthalen-1-yl isocyanide;Naphthalene, 1,2,3,4-tetrahydro-1-isocyano- (9CI);1-Isocyano-1,2,3,4-tetrahydro-naphthalene;isocyanotetrahydronaphthalene;SCHEMBL5056570;BKSBGCVGYLOQJZ-UHFFFAOYSA-N;DTXSID401276795;BBL021246;MFCD02664679;STK893952;AKOS005144200;1,2,3,4-Tetrahydro-1-isocyanonaphthalene;EN300-1848404

Chemical Property of 1,2,3,4-Tetrahydronaphthalen-1-yl isocyanide

Chemical Property:

• PSA: 0.00000
• LogP: 2.21400
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 157.089149355
• Heavy Atom Count: 12
• Complexity: 200

Purity/Quality:

1,2,3,4-Tetrahydronaphthalen-1-ylIsocyanide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [C-]#[N+]C1CCCC2=CC=CC=C12
• Uses: 1,2,3,4-Tetrahydronaphthalen-1-yl Isocyanide is used in the synthesis of spiropyrazine derivatives as inhibitors of nonapoptotic regulated cell death.

Technology Process of 1,2,3,4-Tetrahydronaphthalen-1-yl isocyanide

There total 3 articles about 1,2,3,4-Tetrahydronaphthalen-1-yl isocyanide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 50.0%

N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide (49681-37-0,62089-81-0,314776-99-3) → 1-isocyano-1,2,3,4-tetrahydronaphthalene (602262-90-8)

Guidance literature:

With triethylamine; trichlorophosphate; In dichloromethane; at 0 - 25 ℃; for 0.333333h; Inert atmosphere;

DOI:10.1021/acs.chemrestox.9b00504

Reference yield:

1,2,3,4-tetrahydronaphthalen-1-amine (2217-40-5) → 1-isocyano-1,2,3,4-tetrahydronaphthalene (602262-90-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: acetic acid / 1 h / 25 °C

1.2: 0 - 25 °C

2.1: triethylamine; trichlorophosphate / dichloromethane / 0.33 h / 0 - 25 °C / Inert atmosphere

With acetic acid; triethylamine; trichlorophosphate; In dichloromethane;

DOI:10.1021/acs.chemrestox.9b00504

Reference yield:

→ 1-isocyano-1,2,3,4-tetrahydronaphthalene (602262-90-8)

Guidance literature:

entspr. Formamid, COCl2;

upstream raw materials:

1,2,3,4-tetrahydronaphthalen-1-amine

N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide

Downstream raw materials:

(Z)-1-(3H-benzoimidazol-5-yl)-5-(3-chloro-2,6-difluoro-phenyl)-4-(1,2,3,4-tetrahydro-naphthalen-1-ylimino)-imidazolidine-2-thione

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