3D Mol Similar

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+

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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

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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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9-Azabicyclo[3.3.1]nonan-3-amine,9-methyl-, (3-endo)-