3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid

Base Information

Chemical Name:3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid
CAS No.:89177-63-9
Molecular Formula:C₁₄H₁₇NO₃S
Molecular Weight:279.36
Hs Code.:
DSSTox Substance ID:DTXSID701008690
ChEMBL ID:CHEMBL354967
Mol file:89177-63-9.mol

Synonyms:3-(mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid;3-(mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid, dicyclohexylamine salt;3-MMTOB

Suppliers and Price of 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 3 raw suppliers

Chemical Property of 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid

Chemical Property:

Vapor Pressure:9.37E-14mmHg at 25°C
Boiling Point:568.3°C at 760 mmHg
Flash Point:297.5°C
PSA：96.41000
Density:1.232g/cm³
LogP:2.05150
XLogP3:2.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:279.09291458
Heavy Atom Count:19
Complexity:348

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1CC(C(=O)N(C2=CC=CC=C2C1)CC(=O)O)CS

Technology Process of 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid

There total 3 articles about 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid 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:

: 89177-66-2
ethyl 3-<(phenylthio)methyl>-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetate

: 89177-63-9
3-(mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid

Guidance literature:: Multi-step reaction with 3 steps

1: aq. NaIO₄ / methanol; tetrahydrofuran / 48 h / Ambient temperature

2: toluene / 72 h / Heating

3: 2) aq. NaOH / 1) CH₂Cl₂, room temp., 18 h; 2) MeOH, room temp., 4 h

With sodium hydroxide; sodium periodate; In tetrahydrofuran; methanol; toluene;
DOI:10.1021/jm00372a022

Reference yield:

: 89177-69-5,89177-70-8
ethyl 3-<(phenylsulfinyl)methyl>-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetate

: 89177-63-9
3-(mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid

Guidance literature:: Multi-step reaction with 2 steps

1: toluene / 72 h / Heating

2: 2) aq. NaOH / 1) CH₂Cl₂, room temp., 18 h; 2) MeOH, room temp., 4 h

With sodium hydroxide; In toluene;
DOI:10.1021/jm00372a022

Reference yield:

: 89177-72-0
ethyl 3-methylene-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetate

: 507-09-5
tiolacetic acid

: 89177-63-9
3-(mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid

Guidance literature:: With sodium hydroxide; Yield given. Multistep reaction; 1) CH₂Cl₂, room temp., 18 h; 2) MeOH, room temp., 4 h;
DOI:10.1021/jm00372a022