3D Mol Similar

Iminodibenzyl

: Iupac Name：6,11-dihydro-5H-benzo[b][1]benzazepine; CAS No.: 494-19-9; Molecular Weight：195.25972; Modify Date.: 2022-11-29 12:24; Introduction: 10,11-Dihydro-5H-dibenzo[b,f]azepine is a metabolite of the tricyclic antidepressant, Imipramine (I465980). 10,11-Dihydro-5H-dibenzo[b,f]azepine can be used as a chromogenic probe for the quantification of hydrogen peroxide and glucose. Iminodibenzyl Preparation Products And Raw materials Raw materials View more+

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1. Names and Identifiers

: 1.1 Name; Iminodibenzyl; 1.2 Synonyms; 10,11-Dihydro-5-dibenz(b,f)azepine 10,11-Dihydro-5H-dibenz[b,f]azepine 10,11-Dihydro-5H-dibenzo[b,f]azepine 10,11-Dihydrodibenz[b,f]azepine 10,11-DIHYDRODIBENZO(B,F)AZEPINE 2,2’-iminobibenzyl 2,2'-Iminobibenzyl 2,2'-IMINODIBENZYL 3,4-Dihydro-2.36.7-dibenzazepine 5H-Dibenz[b,f]azepine, 10,11-dihydro- 5H-Dibenzo[b,f]azepine, 10,11-dihydro- 9,10-dihydrodibenzazepine EINECS 207-787-1 f)azepine,10,11-dihydro-5h-dibenz( IMIDODIBENZYL Iminodibenzyyl MFCD00005070 TIMTEC-BB SBB003595; View all

1.3 CAS No.: 494-19-9

1.4 CID: 10308

1.5 EINECS(EC#): 207-787-1

1.6 Molecular Formula: C14H13N (isomer)

1.7 Inchi: InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2

1.8 InChIkey: ZSMRRZONCYIFNB-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CC2=CC=CC=C2NC3=CC=CC=C31

1.10 Isomers Smiles: C1CC2=CC=CC=C2NC3=CC=CC=C31

2. Properties

2.1 Density: 1.085

2.1 Melting point: 105-108℃

2.1 Boiling point: 327.7oCat 760 mmHg

2.1 Refractive index: 1.602

2.1 Flash Point: 161.3oC

2.1 Precise Quality: 195.10500

2.1 PSA: 12.03000

2.1 logP: 3.66680

2.1 Appearance: Yellow to beige Crystalline Powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: YELLOWISH TO BEIGE CRYSTALLINE POWDER

2.4 Color/Form: Yellow to beige

2.5 pKa: 0.83±0.20(Predicted)

2.6 Water Solubility: Insoluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Methods of Manufacturing: Obtained from o-nitrotoluene through condensation, reduction, and cyclization.

3.2 Usage: 10,11-Dihydro-5H-dibenzo[b,f]azepine is a metabolite of the tricyclic antidepressant, Imipramine (I465980). 10,11-Dihydro-5H-dibenzo[b,f]azepine can be used as a chromogenic probe for the quantification of hydrogen peroxide and glucose. Iminodibenzyl Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36

4.1 Safety Statements: S26;S39

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H319

4.1 RIDADR: 25kgs

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: HN8950000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Poison by intravenous route. An eye irritant. When heated to decomposition it emits toxic fumes of NO_x.
Hazard Codes:Xi
Risk Statements:
36: ?Irritating to the eyes
37: ?Irritating to the respiratory system
38: ?Irritating to the skin
Safety Statements:
22: ?Do not breathe dust
24: ?Avoid contact with skin
25: ?Avoid contact with eyes
26: ?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
27: ?Take off immediately all contaminated clothing28: ?After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)?
36: ?Wear suitable protective clothing?
37: ?Wear suitable gloves
39: ?Wear eye/face protection; View all

4.3 Specification: Stability and Reactivity of?5H-Dibenz(b,f)azepine, 10,11-dihydro- (CAS NO.494-19-9):
Conditions to Avoid:incompatible materials.
Chemical Stability:Stable under normal temperatures and pressures.
Incompatibilities with Other Materials:Strong oxidizing agents.
Hazardous Decomposition Products: irritating and toxic fumes and gases,carbon dioxide,hydrogen bromide,Carbon monoxide,nitrogen oxides.

4.4 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	320mg/kg (320mg/kg)	?	U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01352,

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

494-19-9Total: 6 Synthesis Route

256-96-2 124 Suppliers

611-64-3 32 Suppliers

494-19-9 146 Suppliers

Literatures:
Tetrahedron, , vol. 58, # 22 p. 4411 - 4415
Yield: ~91%

113-52-0 114 Suppliers

494-19-9 146 Suppliers

6829-98-7 8 Suppliers

Literatures:
Hufford; Capiton; Clark; Baker Journal of Pharmaceutical Sciences, 1981 , vol. 70, # 2 p. 151 - 155
Yield: null

113-52-0 114 Suppliers

50-47-5 28 Suppliers

494-19-9 146 Suppliers

796-28-1

Literatures:
Hufford; Capiton; Clark; Baker Journal of Pharmaceutical Sciences, 1981 , vol. 70, # 2 p. 151 - 155
Yield: null

View all

8. Other Information

8.0 BRN: 152732

8.1 Chemical Properties: YELLOWISH TO BEIGE CRYSTALLINE POWDER

8.2 Uses: 10,11-Dihydro-5H-dibenzo[b,f]azepine is a metabolite of the tricyclic antidepressant, Imipramine (I465980). 10,11-Dihydro-5H-dibenzo[b,f]azepine can be used as a chromogenic probe for the quantification of hydrogen peroxide and glucose.

8.3 Uses: These Secondary Standards are qualified as Certified Reference Materials. These are suitable for use in several analytical applications including but not limited to pharma release testing, pharma method development for qualitative and quantitative analyses, food and beverage quality control testing, and other calibration requirements.

8.4 Storage Conditions: Obtained from o-nitrotoluene through condensation, reduction, and cyclization.

8.5 Mesh Entry Terms: dibenzylamine

8.6 Manufacturing Info: 5H-Dibenz[b,f]azepine, 10,11-dihydro-: ACTIVE

9. Computational chemical data

Molecular Weight: 195.25972g/mol
Molecular Formula: C₁₄H₁₃N
Compound Is Canonicalized: True
XLogP3-AA: 3.8
Exact Mass: 195.104799419
Monoisotopic Mass: 195.104799419
Complexity: 191
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 12
Heavy Atom Count: 15
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHAAQAAAADAiBGAAwwILAAACAAiRCQACCAAAhAgAIiAAAZIgIIGLAkZGEIAhgkADIyAcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

10. Question & Answer

What is Iminodibenzyl and How is it Used? Jun 03 2023
Introduction Iminodibenzyl [1] is a chemical compound commonly used as a catalyst and reducing agent in organic synthesis. Its main application is as a hydrogenation and reduction agent in transition ..
How is Iminodibenzyl prepared? May 20 2022
Iminodibenzyl is a chemical substance and an important pharmaceutical intermediate. However, obtaining this substance requires a specific method of preparation. Therefore, in order to apply this subst..

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