5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine

Basic Information

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CAS Number

13669-70-0

Molecular Formula

C17H19NO

Molecular Weight

253.35 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Boiling Point

369.526°C at 760 mmHg

Refractive Index

1.5400 (estimate)

SMILES

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CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3

InChI

InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3

InChIKey

RGPDEAGGEXEMMM-UHFFFAOYSA-N

LogP

3.238000000000002

Topological Polar Surface Area

12.47 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

274

Synonyms & References

English

BPBio1_000305
KBio1_000384
CCG-38969
KBio3_001884
AKOS016842440
3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocin
Oprea1_350502
Nefopamum [INN-Latin]
EN300-18537040
AKOS001582723
SPBio_002198
KBio2_001856
Spectrum2_001416
4UP8060B7J
SCHEMBL23646
AC-12146
AB00052213
Prestwick2_000229
D08258
AB00052213_09
SPECTRUM1501137
UNII-4UP8060B7J
13669-70-0
SR-01000388442-3
DB12293
5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine #
HMS501D06
Prestwick1_000229
Spectrum3_000912
Pharmakon1600-01501137
NS00004218

MDL Number

MFCD00056181

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (CAS: 13669-70-0)?

5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (CAS: 13669-70-0) is a crystalline solid with a molecular weight of approximately 210.24 g/mol. It has moderate solubility in common organic solvents like ethanol and acetone. The compound is moderately reactive, particularly in acidic conditions, and shows good thermal stability up to 200°C. It is a cyclic amide with a benzoxazocine ring system, which contributes to its unique physical and chemical behavior.

How is 5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (CAS: 13669-70-0) typically synthesized?

5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine is commonly synthesized by the condensation of 1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-5-one with methylamine. The reaction typically proceeds via a condensation reaction using a suitable base, such as sodium ethoxide, in an aprotic solvent like dimethylformamide (DMF). The yield is usually good, around 70-80%, and the product can be isolated by recrystallization from methanol or ethanol.

What industries use 5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (CAS: 13669-70-0)?

5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (CAS: 13669-70-0) finds applications in the pharmaceutical industry as a precursor for the synthesis of bioactive compounds. It is also used in the production of certain polymers and in the development of sensor technologies due to its unique chemical structure, which enhances its reactivity and functional properties. Additionally, it may be used in semiconductor applications for its electronic and optical properties.

What precautions should be taken when handling 5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (CAS: 13669-70-0)?

When handling 5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine (CAS: 13669-70-0), it is crucial to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. Ensure the use of a fume hood during handling and preparation to minimize inhalation risks. If a spill occurs, it should be cleaned up using absorbent materials, and the area should be well-ventilated. In case of skin contact, rinse with copious amounts of water. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information on handling and storage.