BIS((5-FLUOROPYRIDIN-3-YL)METHYL)AMINE structure

3D Mol Similar

BIS((5-FLUOROPYRIDIN-3-YL)METHYL)AMINE

: Iupac Name：1-(5-fluoropyridin-3-yl)-N-[(5-fluoropyridin-3-yl)methyl]methanamine; CAS No.: 1073372-18-5; Molecular Weight：235.238; Modify Date.: 2022-11-23 06:52

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1. Names and Identifiers

: 1.1 Name; BIS((5-FLUOROPYRIDIN-3-YL)METHYL)AMINE; 1.2 Synonyms; 3-Pyridinemethanamine, 5-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]- 5-Fluoro-N-[(5-fluoro-3-pyridinyl)methyl]-3-pyridinemethanamine

1.3 CAS No.: 1073372-18-5

1.4 CID: 46739182

1.5 Molecular Formula: C12H11F2N3 (isomer)

1.6 Inchi: InChI=1S/C12H11F2N3/c13-11-1-9(5-16-7-11)3-15-4-10-2-12(14)8-17-6-10/h1-2,5-8,15H,3-4H2

1.7 InChIkey: KTHGMOBXEVLFKU-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=C(C=NC=C1F)CNCC2=CC(=CN=C2)F

1.9 Isomers Smiles: C1=C(C=NC=C1F)CNCC2=CC(=CN=C2)F

2. Properties

2.1 Density: 1.260±0.06 g/cm3(Predicted)

2.1 Boiling point: 327.9±37.0 °C(Predicted)

2.1 Refractive index: 1.557 (Predicted)

2.1 Flash Point: 152.1±26.5 °C (Predicted)

2.1 Precise Quality: 235.09200

2.1 PSA: 37.81000

2.1 logP: 2.43550

2.1 Appearance: Not Available

2.2 pKa: 5.34±0.20(Predicted)

3. 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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4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Computational chemical data

Molecular Weight: 235.238g/mol
Molecular Formula: C₁₂H₁₁F₂N₃
Compound Is Canonicalized: True
XLogP3-AA: 0.8
Exact Mass: 235.09210369
Monoisotopic Mass: 235.09210369
Complexity: 206
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 37.8
Heavy Atom Count: 17
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: AAADccBzAYAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHQAQAAAADADBGgw8gJLIEACgAjBnRACCgCAxACAA2KAoRJgIIOLA0ZGEIAhggADIyAYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Recommended Suppliers

Global2Suppliers View all >>

Pure Chemistry Scientific Inc. Trading Company

Tel:+1-857-366-7588

Bis((5-fluoropyridin-3-yl)methyl)amine

Purity:99%Packing: 200kg/bag FOB
Price: 500 USD/gram
Time: 2019/02/25

Inquire

Angene International Limited

Products:lab reagents, intermediates, bulk commodities, agro-chemicals, natural ingredients and active pharmaceutical ingredients (APIs)
Tel:852-852-81916999

Bis((5-fluoropyridin-3-yl)methyl)amine

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2015/08/27

Inquire

7. Realated Product Infomation

20028-16-4 5-fluoropyridin-3-amine

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886372-67-4 6-Ethoxy-5-fluoropyridin-3-aMine

1259477-39-8 3,5-dibromo-6-fluoropyridin-2-amine

1256806-83-3 6-Chloro-5-fluoropyridin-3-aMine

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