3-(Diethylamino)propyl isothiocyanate

Base Information

• Chemical Name: 3-(Diethylamino)propyl isothiocyanate
• CAS No.: 2626-52-0
• Molecular Formula: C8H16 N2 S
• Molecular Weight: 172.294
• Hs Code.: 29309090
• European Community (EC) Number: 624-868-0
• DSSTox Substance ID: DTXSID60374234
• Nikkaji Number: J265.486E
• Mol file: 2626-52-0.mol

Synonyms:3-(Diethylamino)propyl isothiocyanate;2626-52-0;3-(Diethylamino)propylisothiocyanate;N,N-diethyl-3-isothiocyanatopropan-1-amine;1-Propanamine, N,N-diethyl-3-isothiocyanato-;MFCD00041133;diethyl-(3-isothiocyanato-propyl)-amine;N,N-diethyl-3-isothiocyanato-1-propanamine;diethyl(3-isothiocyanatopropyl)amine;N,N-diethyl-3-isothiocyanato-propan-1-amine;SCHEMBL988586;DTXSID60374234;3-diethylaminopropyl isothiocyanate;STK399810;AKOS000212557;FS-4278;3-(N,N-diethylamino)propylisothiocyanate;BP-11161;3-(Diethylamino)propyl isothiocyanate, 97%;FT-0613754;N,N-diethyl-3-isothiocyanatopropane-1-amine;E83875;A818351;J-016356

Chemical Property of 3-(Diethylamino)propyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0313mmHg at 25°C
• Refractive Index: n20/D 1.5000(lit.)
• Boiling Point: 243.9°Cat760mmHg
• PKA: 10.14±0.25(Predicted)
• Flash Point: 101.3°C
• PSA: 47.69000
• Density: 0.93g/cm³
• LogP: 1.82110
• Storage Temp.: Keep Cold
• Sensitive.: Moisture Sensitive
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 172.10341969
• Heavy Atom Count: 11
• Complexity: 126

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(Diethylamino)propyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-37/38-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)CCCN=C=S
• Uses: 3-(Diethylamino)propyl isothiocyanate (DEAP) may be used to synthesize GCS-g-DEAP [glycol chitosan (GCS) grafted with DEAP groups].

Technology Process of 3-(Diethylamino)propyl isothiocyanate

There total 3 articles about 3-(Diethylamino)propyl isothiocyanate 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: 85.0%

carbon disulfide (75-15-0,12122-00-8) + diethylaminopropylamine (104-78-9) → 3-(N,N-diethylamino)propyl isothiocyanate (2626-52-0)

Guidance literature:

With dicyclohexyl-carbodiimide; In diethyl ether;

DOI:10.1055/s-1980-29005

Reference yield:

N-(2-diethylaminopropyl)-dithiocarbamic acid (19022-72-1) → 3-(N,N-diethylamino)propyl isothiocyanate (2626-52-0)

Guidance literature:

With sodium chlorite;

DOI:10.1021/jo01354a621

Reference yield:

→ 3-(N,N-diethylamino)propyl isothiocyanate (2626-52-0)

Guidance literature:

d. Amin, CS2;

upstream raw materials:

N-(2-diethylaminopropyl)-dithiocarbamic acid

carbon disulfide

diethylaminopropylamine

Downstream raw materials:

N-[3-(Diethylamino)propyl]-3-[3-(trifluoromethyl) phenoxy]-1-azetidinecarbothioamide, oxalate

GVNDNEEGFFSAR

3-(5-(3-(diethylamino)propylamino)-1,3,4-oxadiazol-2-yl)-6-(2-fluoro-4-methoxyphenyl)-4-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile

Refernces

• 1、 Henichart, J. P.,Bernier, J. L.,Houssin, R.. "A Convenient Method for the Preparation of ω-Dialkylaminoalkyl Isothiocyanates". . p. 311 - 312. Retrieved 1980.
• 2、 Park, Soobong,Hayes, Brittany L.,Marankan, Fatima,Mulhearn, Debbie C.,Wanna, Linda,Mesecar, Andrew D.,Santarsiero, Bernard D.,Johnson, Michael E.,Venton, Duane L.. "Regioselective covalent modification of hemoglobin in search of antisickling agents". . p. 936 - 953. Retrieved 2007/10/03.