Proheptazine

Base Information

• Chemical Name: Proheptazine
• CAS No.: 77-14-5
• Molecular Formula: C17H25 N O2
• Molecular Weight: 275.391
• Hs Code.: 2933990023
• European Community (EC) Number: 201-006-8
• UNII: S23189WW7E
• DSSTox Substance ID: DTXSID50861628
• Nikkaji Number: J4.193I
• Wikipedia: Proheptazine
• Wikidata: Q10639697
• NCI Thesaurus Code: C66477
• ChEMBL ID: CHEMBL2105382
• Mol file: 77-14-5.mol

Synonyms:PROHEPTAZINE;Dimepheprimine;77-14-5;Proeptazina;Proheptazin;Proheptazina;Proheptazinum;Propheptazine;Proeptazina [DCIT];Proheptazine [INN:BAN];Proheptazinum [INN-Latin];Proheptazina [INN-Spanish];1H-Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propanoate (ester);UNII-S23189WW7E;IDS-NP-014;S23189WW7E;EINECS 201-006-8;Hexahydro-1,3-dimethyl-4-phenylazepin-4-ol propionate ester;1,3-dimethyl-4-phenylazepan-4-yl propanoate;1,3-Dimethyl-4-phenyl-4-propionyloxyazacycloheptane;Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propionate;Proheptazine [BAN:INN];proheptazin-;PROHEPTAZINE [MI];PROHEPTAZINE [INN];SCHEMBL25539;DEA No. 9643;CHEMBL2105382;Wy 757;DTXSID50861628;WY-757;1,3-Dimethyl-4-phenyl-4-azepanyl propionate #;Q10639697;DL-alpha-1,3-dimethyl-4-phenyl-4-propionoxyazacycloheptane;1H-Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propanoate;Hexahydro-1,3-dimethyl-4-phenyl-1H-azepin-4-ol propanoate (ester);1H-Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propionate (ester)

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Chemical Property of Proheptazine

Chemical Property:

• Vapor Pressure: 3.07E-05mmHg at 25°C
• Refractive Index: nD28 1.5182; nD21 1.5215
• Boiling Point: 355.7°C at 760 mmHg
• Flash Point: 112.8°C
• PSA: 29.54000
• Density: 1.04g/cm³
• LogP: 3.13470
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 275.188529040
• Heavy Atom Count: 20
• Complexity: 325

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)OC1(CCCN(CC1C)C)C2=CC=CC=C2

Technology Process of Proheptazine

There total 4 articles about Proheptazine 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:

phenyllithium (591-51-5) → 1,3-dimethyl-4-phenyl-4-propionyloxy-azepane (77-14-5)

Guidance literature:

With diethyl ether; Erwaermen des Reaktionsgemisches mit Propionsaeure-anhydrid in Toluol und wenig Schwefelsaeure;

Reference yield:

→ 1,3-dimethyl-4-phenyl-4-propionyloxy-azepane (77-14-5)

Guidance literature:

1,3-Dimethyl-azacycloheptanon-4 1. Phenyllithium in Ae., -20grad, 0.5h, N2 2. Propionsaeureanhydrid in Toluol, verd. H2SO4, 0grad 3. 70-80grad, 2h, neben dem Stereomeren (Kp(0.3): 126grad, isoliert als Hydrochlorid;

DOI:10.1021/jm00331a013

Reference yield:

→ Propionic acid (3R,4S)-1,3-dimethyl-4-phenyl-azepan-4-yl ester (77-14-5,50709-43-8,50709-46-1)

Guidance literature:

Alkohol (β-2), (EtCO)2O;

upstream raw materials:

phenyllithium