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Home> Encyclopedia >Pharmaceutical Intermediates>Laboratory Chemicals>Organic Intermediate
GRANISETRON IMPURITY B structure
GRANISETRON IMPURITY B structure

GRANISETRON IMPURITY B

Iupac Name:(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CAS No.: 76272-56-5
Molecular Weight:154.25
Modify Date.: 2022-11-22 17:21
Introduction: Granisetron impurity E. An intermediate of Granisetron GRANISETRON IMPURITY BSupplier View more+
1. Names and Identifiers
1.1 Name
GRANISETRON IMPURITY B
1.2 Synonyms

(1R)-9-Methyl-9-azabicyclo[3.3.1]nonan-3-aMine (1R,3r,5S)-9-Methyl-9-azabicyclo[3.3.1]nonan-3-amine (3-endo)-9-Methyl-9-Azabicyclo[3.3.1]nonan-3-aMine 9-Azabicyclo[3.3.1]nonan-3-amine, 9-methyl- 9-Azabicyclo[3.3.1]nonan-3-amine, 9-methyl-, (3-endo) 9-Methyl-9-azabicyclo[3.3.1]nonan-3-amine Endo-3-aMin-9-Methyl-9-azabicyclo[3,3,1] nonane Endo-3-Amine-9-Methyl-9-Azabicyclo[3,3,1]Nonan Endo-3-amine-9-methyl-9-azabicyclo[3,3,1]nonane Endo-3-amine-9-methyl-9-azabicyclo[3,3,1]nonane Endo-9-methyl-9-azabicyclo[3,3,1]nonan-3-amine endo-3-AMino-9-Methyl-9-azabicyclo[3,3,1]nonane(endo/exo ca 5/1) Granisetron IMpurity E (free base) MFCD02093081

1.3 CAS No.
76272-56-5
1.4 CID
11008150
1.5 EINECS(EC#)
1806241-263-5
1.6 Molecular Formula
C9H18N2 (isomer)
1.7 Inchi
InChI=1S/C9H18N2/c1-11-8-3-2-4-9(11)6-7(10)5-8/h7-9H,2-6,10H2,1H3/t7?,8-,9+
1.8 InChkey
HTZWHTQVHWHSHN-CBLAIPOGSA-N
1.9 Canonical Smiles
CN1C2CCCC1CC(C2)N
1.10 Isomers Smiles
CN1[C@@H]2CCC[C@H]1CC(C2)N
2. Properties
2.1 Density
0.968
2.1 Melting point
72.1°C
2.1 Boiling point
115-119℃ (18 mmHg)
2.1 Refractive index
1.517
2.1 Flash Point
67.3°C
2.1 Precise Quality
154.14700
2.1 PSA
29.26000
2.1 logP
1.59860
2.1 Appearance
Colorless or yellowish liquid
2.2 Storage
Refrigerator
2.3 Chemical Properties
Pale Yellow Oil
2.4 Color/Form
Pale-yellow to Yellow-brown Liquid
2.5 pKa
11.09±0.40(Predicted)
2.6 StorageTemp
Keep in dark place,Inert atmosphere,2-8°C
3. Use and Manufacturing
3.1 Methods of Manufacturing
R3 is endo-9-methyl-9-azabicyclo[3.3.1]non-3-yl. A solution of 5, 6, 7, 8-tetrahydro-1-napthalene-carboxylic acid (571 mg, 3.24 mmol), oxalyl chloride (0.44 mL, 5.0 mmol), and dimethylformamide (0.05 mL) in dichloromethane (20 mL) was stirred at room temperature for one hour. The mixture was then concentrated under reduced pressure and the residue was dissolved in toluene (10 mL). The resulting solution was added dropwise to a stirred mixture of endo-3-amino-9-methyl-9-azabicyclo[3.3.1]nonane (500 mg, 3.24 mmol) and sodium carbonate (700 mg, 6.5 mmol) in water (5 mL) and toluene (25 mL). After 2 hours the mixture was diluted with ethyl acetate (100 mL). The layers were separated and the organic layer was dried with anhydrous magnesium sulfate, filtered, and concentrated under reduced pressure to afford 700 mg of white crystals. A sample recrystallized from ethyl acetate gave N-(endo-9-methyl-9-azabicyclo[3.3.1]non-3-yl)-5, 6, 7, 8-tetrahydro-1-naphthalenecarboxamide, m.p. 166°-167° C.
3.2 Usage
Granisetron impurity E. An intermediate of Granisetron GRANISETRON IMPURITY BSupplier
4. Safety and Handling
4.1 Specification

Pale Yellow Oil
usageEng:Granisetron impurity E. An intermediate of Granisetron
5. 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

6. Other Information
6.0 Chemical Properties
Pale Yellow Oil
6.1 Uses
Granisetron impurity E. An intermediate of Granisetron
6.2 Storage Conditions
R3 is endo-9-methyl-9-azabicyclo[3.3.1]non-3-yl. A solution of 5, 6, 7, 8-tetrahydro-1-napthalene-carboxylic acid (571 mg, 3.24 mmol), oxalyl chloride (0.44 mL, 5.0 mmol), and dimethylformamide (0.05 mL) in dichloromethane (20 mL) was stirred at room temperature for one hour. The mixture was then concentrated under reduced pressure and the residue was dissolved in toluene (10 mL). The resulting solution was added dropwise to a stirred mixture of endo-3-amino-9-methyl-9-azabicyclo[3.3.1]nonane (500 mg, 3.24 mmol) and sodium carbonate (700 mg, 6.5 mmol) in water (5 mL) and toluene (25 mL). After 2 hours the mixture was diluted with ethyl acetate (100 mL). The layers were separated and the organic layer was dried with anhydrous magnesium sulfate, filtered, and concentrated under reduced pressure to afford 700 mg of white crystals. A sample recrystallized from ethyl acetate gave N-(endo-9-methyl-9-azabicyclo[3.3.1]non-3-yl)-5, 6, 7, 8-tetrahydro-1-naphthalenecarboxamide, m.p. 166°-167° C.
7. Computational chemical data
  • Molecular Weight: 154.25g/mol
  • Molecular Formula: C9H18N2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.9
  • Exact Mass: 154.146998583
  • Monoisotopic Mass: 154.146998583
  • Complexity: 133
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 29.3
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 2
  • 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: AAADceBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAYAAAAAAAAHAAQAAAACCjBAAQCAANAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAIAwAAEAAAAEACAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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