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Pyridine,3-(2H-tetrazol-5-yl)-

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Name

Pyridine,3-(2H-tetrazol-5-yl)-

EINECS 426-810-8
CAS No. 3250-74-6 Density 1.39 g/cm3
PSA 67.35000 LogP 0.26170
Solubility Soluble in water (slightly). Melting Point 240 °C
Formula C6H5N5 Boiling Point 379.4 °C at 760mmHg
Molecular Weight 147.139 Flash Point 192.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-36 Risk Codes 20/21/22 - 36/37/38
Molecular Structure Molecular Structure of 3250-74-6 (3-(2H-TETRAZOL-5-YL)-PYRIDINE) Hazard Symbols IrritantXi
Synonyms

Pyridine,3-(1H-tetrazol-5-yl)- (8CI,9CI);Pyridine, 3-(tetrazol-5-yl)- (6CI,7CI);3-(1H-Tetrazol-5-yl)pyridine;5-(3-Pyridinyl)-1H-tetrazole;5-(3-Pyridyl)-1H-tetrazole;5-(3-Pyridyl)tetrazole;5-b-Pyridyltetrazole;Lu 31-102;

Article Data 1

Pyridine,3-(2H-tetrazol-5-yl)- Specification

This chemical is called Pyridine,3-(2H-tetrazol-5-yl)-, and its systematic name is 3-(2H-tetrazol-5-yl)pyridine. With the molecular formula of C6H5N5, its molecular weight is 147.14. The CAS registry number of this chemical is 3250-74-6.

Other characteristics of the chemical can be summarised as followings: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.757; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 67.35 Å2; (11)Index of Refraction: 1.629; (12)Molar Refractivity: 37.643 cm3; (13)Molar Volume: 105.936 cm3; (14)Polarizability: 14.923×10-24 cm3; (15)Surface Tension: 80.006 dyne/cm; (16)Density: 1.389 g/cm3; (17)Flash Point: 192.216 °C; (18)Enthalpy of Vaporization: 62.74 kJ/mol; (19)Boiling Point: 379.382 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Production method of this chemical: The Pyridine,3-(2H-tetrazol-5-yl)- could be obtained by the reactant of nicotinonitrile. This reaction needs the reagent of NaN3 and NH4Cl, and the solvent of dimethylformamide. The yield is 75%. In addition, this reaction should be taken for 15 minutes under microwave irradiation.



Uses of this chemical: The Pyridine,3-(2H-tetrazol-5-yl)- could react with 1-(4-bromo-phenyl)-3-piperidino-propan-1-one; hydrochloride, and obtain the 1-(4-bromo-phenyl)-3-(5-pyridin-3-yl-tetrazol-2-yl)-propan-1-one. This reaction needs the solvent of dimethylformamide. The yield is 31%. In addition, this reaction should be taken for 8 hours at the temperature of 150 °C.



When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. What's more, it is harmful by inhalation, contacting with skin or if swallowed. So you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: c1cc(cnc1)c2[nH]nnn2
2.InChI: InChI=1/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
3.InChIKey: SECHDFHDDVELCV-UHFFFAOYAY
4.Std. InChI: InChI=1S/C6H5N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
5.Std. InChIKey: SECHDFHDDVELCV-UHFFFAOYSA-N

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