Hexahydro-1-methyl-4H-azepin-4-one
- Iupac Name：1-methylazepan-4-one;hydrochloride
- CAS No.: 19869-42-2
- Molecular Weight：163.65
- Modify Date.: 2022-11-25 07:45
1. Names and Identifiers
- 1.1 Name
- Hexahydro-1-methyl-4H-azepin-4-one
- 1.2 Synonyms
1-Methyl-4-azepanone hydrochloride (1:1) 1-METHYL-AZEPAN-4-ONE HCL 1-Methylazepan-4-one hydrochloride 1-Methylazepan-4-one hydrochloride (1:1) 1-methyl-azepan-4-one hydrochloride（intermidate of Azelastine） 1-methyl-azepan-4-one-hydrochloride (intermediate of azelastine hcl) 1-Methylhexahydroazepin-4-one hydrochloride 4H-Azepin-4-one, hexahydro-1-methyl-, hydrochloride 4H-Azepin-4-one, hexahydro-1-methyl-, hydrochloride (1:1) 4H-Azepin-4-One,Hexahydro-1-Methyl Hhydrochloride Clemastine Impurity 5 HEXAHYDRO-1-METHYL-4H-AZEPIN-4-ONEHCL METHYL-AZEPAN-4-ONE HYDROCHLORIDE METHYLHEXAHYAZEPIN-4-KETOHYDROCHLORATE MFCD07779465 N-Methyl-4-Azacycloheptanone Hydrochloride N-Methylhexahydroazepin-4-one hydrochloride
- 1.3 CAS No.
- 19869-42-2
- 1.4 CID
- 10197846
- 1.5 EINECS(EC#)
- 606-393-0
- 1.6 Molecular Formula
- C7H14ClNO (isomer)
- 1.7 Inchi
- InChI=1S/C7H13NO.ClH/c1-8-5-2-3-7(9)4-6-8;/h2-6H2,1H3;1H
- 1.8 InChkey
- BHSJZGRGJYULPA-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CN1CCCC(=O)CC1.Cl
- 1.10 Isomers Smiles
- CN1CCCC(=O)CC1.Cl
2. Properties
- 2.1 Melting point
- 115-120°C
- 2.1 Boiling point
- 196.4 °C at 760 mmHg
- 2.1 Flash Point
- 67.2 °C
- 2.1 Precise Quality
- 163.07600
- 2.1 PSA
- 20.31000
- 2.1 logP
- 1.41110
- 2.1 Appearance
- colorless to light yellow liquid
- 2.2 Chemical Properties
- colorless to light yellow liquid
3. Safety and Handling
- 3.1 Risk Statements
- S24/25
- 3.1 Safety Statements
- S24/25
- 3.1 Hazard Class
- IRRITANT
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Other Information
- 5.0 Uses
- 1-Methylazepan-4-One Hydrochloride is used in preparation of N-Methylhexahydroazepan-4-one Hydrochloride.
- 5.1 Synthesis Reference(s)
- Synthetic Communications, 21, p. 881, 1991 DOI: 10.1080/00397919108019772
- 5.2 Chemical Properties
- colorless to light yellow liquid
6. Computational chemical data
- Molecular Weight: 163.65g/mol
- Molecular Formula: C7H14ClNO
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 163.0763918
- Monoisotopic Mass: 163.0763918
- Complexity: 112
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 20.3
- Heavy Atom Count: 10
- 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: 2
- CACTVS Substructure Key Fingerprint: AAADccBiIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAABYAAAAAAAAAAHgAAAAAACATBgAQCAAMAAAAIAIAQAAAAAAAAAAAAAAEIAAAAABoAgAAEAAAAAACAAAEUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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8. Realated Product Infomation
![2H-Azepin-2-one, 1-[(chlorodimethylsilyl)methyl]hexahydro-](https://structimg.guidechem.com/8/20/913279.png)
![hexahydro-7-[(4-nitrophenyl)methyl]-2H-azepin-2-one](https://structimg.guidechem.com/2/26/143065.png)
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