Dibenz[b,f][1,4]oxazepin-11(10H)-one

Base Information

• Chemical Name: Dibenz[b,f][1,4]oxazepin-11(10H)-one
• CAS No.: 3158-85-8
• Molecular Formula: C13H9 N O2
• Molecular Weight: 211.22
• Hs Code.: 2934999090
• European Community (EC) Number: 221-601-6
• NSC Number: 140824
• UNII: 11B50BX482
• DSSTox Substance ID: DTXSID30185470
• Nikkaji Number: J217.313A
• Wikidata: Q83056498
• ChEMBL ID: CHEMBL55444
• Mol file: 3158-85-8.mol

Synonyms:3158-85-8;Dibenzo[b,f][1,4]oxazepin-11(10H)-one;Dibenz[b,f][1,4]oxazepin-11(10H)-one;10,11-Dihydrodibenz[b,f][1,4]oxazepin-11-one;5H-benzo[b][1,4]benzoxazepin-6-one;O-(o-Aminophenoxy)benzoic acid lactam;Dibenz(b,f)(1,4)oxazepin-11(10H)-one;NSC140824;MLS002920521;EINECS 221-601-6;MFCD00005074;11B50BX482;NSC 140824;NSC-140824;10,11-Dihydrodibenz(b,f)(1,4)oxazepin-11-one;DBOA-11one;Oprea1_795575;CHEMBL55444;SCHEMBL380110;UNII-11B50BX482;DTXSID30185470;11-oxo-dibenz[b,f][1,4]oxazepine;BBL010811;STK620269;AKOS005554063;5H-benzo[b][1,5]benzoxazepin-6-one;10H-dibenz[b,f][1,4]oxazepin-11-one;AS-40663;BP-13221;SMR001798110;SY239900;10H-dibenzo[b,f][1,4]oxazepine-11-one;Dibenz[b,f][1,4]oxazepin-11-(10H)-one;FT-0767176;Dibenzo[b,f][1,4]oxazepin-11(10H)-one #;10, 11-dihydro-dibenz[b,f][1,4]oxazepin-11-one;10,11-dihydro dibenz[b,f][1,4]oxazepine-11-one;10,11-dihydro-dibenz[b,f][1,4]oxazepin-11-one;10,11-dihydrodibenz [b,f][1,4]oxazepin-11-one;BENZOIC ACID, 2-(2-AMINOPHENOXY)-, LACTAM;10,11-Dihydrodibenz[b,f][1,4]oxazepin-11-one, 97%;2-oxa-9-azatricyclo[9.4.0.0?,?]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

Chemical Property of Dibenz[b,f][1,4]oxazepin-11(10H)-one

Chemical Property:

• Vapor Pressure: 0.00454mmHg at 25°C
• Melting Point: 211-213 °C(lit.)
• Boiling Point: 277.4°C at 760 mmHg
• PKA: 12.73±0.20(Predicted)
• Flash Point: 121.6°C
• PSA: 38.33000
• Density: 1.261g/cm³
• LogP: 3.18260
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 211.063328530
• Heavy Atom Count: 16
• Complexity: 279

Purity/Quality:

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

Dibenzo[b,f][1,4]oxazepin-11(10H)-one ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)NC3=CC=CC=C3O2
• Uses: Dibenzo[b,f][1,4]oxazepin-11(10H)-one is a Loxapine (L472750) impurity, a D2/D4-Dopamine receptor antagonist. A serotonergic receptor antagonist. A dibenzoxazepine antipsychotic agent. 10,11-Dihydrodibenz[b,f][1,4]oxazepin-11-one may be used in chemical synthesis studies.

Technology Process of Dibenz[b,f][1,4]oxazepin-11(10H)-one

There total 40 articles about Dibenz[b,f][1,4]oxazepin-11(10H)-one 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: 99.0%

2-(2-iodophenoxy)aniline (869790-15-8) + carbon monoxide (201230-82-2) → 10H-dibenzo[b,f][1,4]oxazepin-11-one (3158-85-8)

Guidance literature:

With palladium complexed dendrimer; N-ethyl-N,N-diisopropylamine; In toluene; at 80 ℃; for 22h; under 5171.48 Torr;

DOI:10.1021/ja053650h

Reference yield: 99.0%

11-Oxo-11H-dibenzo[b,f][1,4]oxazepine-10-carboxylic acid tert-butyl ester → 10H-dibenzo[b,f][1,4]oxazepin-11-one (3158-85-8)

Guidance literature:

With magnesium(II) perchlorate; In acetonitrile; at 50 ℃; for 4h;

DOI:10.1016/S0040-4039(00)61498-3

Reference yield: 98.0%

dibenz[b,f][1,4]oxazepine (257-07-8) → 10H-dibenzo[b,f][1,4]oxazepin-11-one (3158-85-8)

Guidance literature:

With dipotassium peroxodisulfate; In ethanol; N,N-dimethyl-formamide; at 50 ℃; for 1h; Time; Reagent/catalyst;

DOI:10.1039/c5ra04565g

upstream raw materials:

2-(2'-aminophenoxy)benzenecarboxylic acid

2-amino-2'-methyl diphenyl ether carboxylate

9H-xanthen-9-one oxime

dibenz[b,f][1,4]oxazepine

Downstream raw materials:

11-chloro-dibenz<1,4>oxazepine

2-(3-Chlorophenyl)dibenzo[b,f][1,2,4]triazolo[4,3-d][1,4]-oxazepin-3(2H)-on

ethyl 4-(10-methyl-10,11-dihydrodibenzo[b,f][1,4]oxazepin-11-yl)benzoate

4-(10,11-dihydrodibenzo[b,f][1,4]oxazepin-11-yl)-N-hydroxybenzamide

Refernces

• 1、 Grintsevich, Sergey,Sapegin, Alexander,Reutskaya, Elena,Peintner, Stefan,Erdélyi, Máté,Krasavin, Mikhail. "An Alternative Approach to the Hydrated Imidazoline Ring Expansion (HIRE) of Diarene-Fused [1.4]Oxazepines". . p. 5664 - 5676. Retrieved 2020/07/21.
• 2、 Yuan, Yang,Wu, Xiao-Feng. "Palladium-Catalyzed Carbonylative Synthesis of N-Heterocycles from 1-Chloro-2-fluorobenzenes". supporting information. p. 2172 - 2175. Retrieved 2019/03/17.