CAS No.3250-74-6,3-(2H-TETRAZOL-5-YL)-PYRIDINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3250-74-6
Name:	3-(2H-TETRAZOL-5-YL)-PYRIDINE
Article Data:	1

Formula:	C₆H₅N₅
Molecular Weight:	147.139
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;
EINECS:	426-810-8
Density:	1.39 g/cm³
Melting Point:	240 °C
Boiling Point:	379.4 °C at 760mmHg
Flash Point:	192.2 °C
Solubility:	Soluble in water (slightly).
Hazard Symbols:	Xi
Risk Codes:	20/21/22 - 36/37/38
Safety:	26-36/37/39-36
PSA:	67.35000
LogP:	0.26170

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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^-24cm³; (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 NaN₃and 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