CAS No.55408-10-1,Ethyl tetrazole-5-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	55408-10-1
Name:	Ethyl tetrazole-5-carboxylate
Article Data:	22

Formula:	C₄H₆N₄O₂
Molecular Weight:	142.117
Synonyms:	1H-Tetrazole-5-carboxylicacid, ethyl ester (9CI);Tetrazole-5-carboxylic acid, ethyl ester (6CI);5-Ethoxycarbonyltetrazole;Ethyl 1H-tetrazole-5-carboxylate;Ethyl2H-tetrazole-5-carboxylate;
EINECS:	816-590-5
Density:	1.395 g/cm³
Melting Point:	88-93 °C
Boiling Point:	285.8 °C at 760 mmHg
Flash Point:	126.6 °C
PSA:	80.76000
LogP:	-0.62360

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Specification

The IUPAC name of Ethyl tetrazole-5-carboxylate is ethyl 2H-tetrazole-5-carboxylate. With the CAS registry number 55408-10-1, it is also named as 5-Ethoxycarbonyl-1H-tetrazole. The product's category is Intermediate of Pranlukast. In addition, its molecular formula is C₄H₆N₄O₂ and its molecular weight is 142.12.

The other characteristics of Ethyl tetrazole-5-carboxylate can be summarized as: (1)ACD/LogP: -0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.25; (4)ACD/LogD (pH 7.4): -2.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 69.9 Å²; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 31.36 cm³; (15)Molar Volume: 101.8 cm³; (16)Polarizability: 12.43×10^-24cm³; (17)Surface Tension: 69.4 dyne/cm; (18)Density: 1.395 g/cm³; (19)Flash Point: 126.6 °C; (20)Melting point: 88-93 °C; (21)Enthalpy of Vaporization: 52.48 kJ/mol; (22)Boiling Point: 285.8 °C at 760 mmHg; (23)Vapour Pressure: 0.00275 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC)c1nnnn1
(2)InChI: InChI=1/C4H6N4O2/c1-2-10-4(9)3-5-7-8-6-3/h2H2,1H3,(H,5,6,7,8)
(3)InChIKey: JBEHAOGLPHSQSL-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C4H6N4O2/c1-2-10-4(9)3-5-7-8-6-3/h2H2,1H3,(H,5,6,7,8)
(5)Std. InChIKey: JBEHAOGLPHSQSL-UHFFFAOYSA-N