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Home> Encyclopedia >Cardiovascular Agents>Pharmaceutical Intermediates>Vitamins, Amino Acids and Coenzymes
7,8-Dimethoxy-1,3,4,5-tetrahydrobenzo[d]azepin-2-one structure
7,8-Dimethoxy-1,3,4,5-tetrahydrobenzo[d]azepin-2-one structure

7,8-Dimethoxy-1,3,4,5-tetrahydrobenzo[d]azepin-2-one

Iupac Name:7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CAS No.: 20925-64-8
Molecular Weight:221.2524
Modify Date.: 2022-11-27 09:13
1. Names and Identifiers
1.1 Name
7,8-Dimethoxy-1,3,4,5-tetrahydrobenzo[d]azepin-2-one
1.2 Synonyms

1,3,4,5-Tetrahydro-7,8-dimethoxy-2H-3-benzazepin-2-one 1,3,4,5-Tetrahydro-7,8-dimethoxy-2H-3-Benzepin-2-one 7,8-DiMethoxy-1,3,4,5-tetrahydro-2H-benzazepin-2-one 7,8-DIMETHOXY-1,3,4,5-TETRAHYDROBENZO[D]AZEPIN-2-ONE(WXG00926) 7,8-DIMETHOXY-1,3-DIHYDRO-2H-BENZAZEPIN-2-ONE 7,8-diMethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one 7,8-diMethoxy-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one

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1.3 CAS No.
20925-64-8
1.4 CID
11401769
1.5 Molecular Formula
C12H15NO3 (isomer)
1.6 Inchi
InChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
1.7 InChIkey
RXKTVGMZJMDNLF-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C=C2CC(=O)NCCC2=C1)OC
1.9 Isomers Smiles
COC1=C(C=C2CC(=O)NCCC2=C1)OC
2. Properties
2.1 Density
1.137
2.1 Boiling point
438.2 °C at 760 mmHg
2.1 Refractive index
1.527
2.1 Flash Point
218.8 °C
2.1 Precise Quality
221.10500
2.1 PSA
47.56000
2.1 logP
1.24740
2.1 Appearance
A white or similar white crystalline powder
2.2 pKa
15.36±0.20(Predicted)
3. Safety and Handling
3.1 Specification

 7,8-Dimethoxy-1,3,4,5-tetrahydrobenzo[d]azepin-2-one , its cas register number is . It also can be called 1,3,4,5-Tetrahydro-7,8-Dimethoxy-2h-3-Benzazepin-2-One ; 7,8-Dimethoxy-1,3-Dihydro-2h-Benzazepin-2-One .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 221.2524g/mol
  • Molecular Formula: C12H15NO3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.1
  • Exact Mass: 221.10519334
  • Monoisotopic Mass: 221.10519334
  • Complexity: 257
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 47.6
  • Heavy Atom Count: 16
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgAQAAAADATBmAYyBoLABACIAiFSEAACCAAgIAAAiIEOiIgNJjKEtRuEMCIk1hGKqAeY3LLOoAABAAAQQABAAAIAACCAAAAAAAAAAA==
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