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21744-57-0

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Basic Information
CAS No.: 21744-57-0
Name: ETHYL (5-AMINO-1H-TETRAZOL-1-YL)ACETATE
Article Data: 6
Molecular Structure:
Molecular Structure of 21744-57-0 (ETHYL (5-AMINO-1H-TETRAZOL-1-YL)ACETATE)
Formula: C5H9N5O2
Molecular Weight: 171.159
Synonyms: Acetic acid, 2-(5-aminotetrazol-1-yl)-, ethyl ester;
Density: 1.56 g/cm3
Boiling Point: 351.4 °C at 760 mmHg
Flash Point: 166.3 °C
Hazard Symbols: IrritantXi
PSA: 95.92000
LogP: -0.60040
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Specification

The 1H-Tetrazole-1-aceticacid, 5-amino-, ethyl ester, with the CAS registry number 21744-57-0, is also known as Acetic acid, 2-(5-aminotetrazol-1-yl)-, ethyl ester. This chemical's molecular formula is C5H9N5O2 and molecular weight is 171.1573. What's more, its systematic name is called Ethyl (5-amino-1H-tetrazol-1-yl)acetate .

Physical properties about 1H-Tetrazole-1-aceticacid, 5-amino-, ethyl ester are: (1)ACD/LogP: -0.67; (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): 10.28; (6)ACD/KOC (pH 7.4): 10.28; (7)#H bond acceptors: 7; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 73.14 Å2; (11)Index of Refraction: 1.656; (12)Molar Refractivity: 40.12 cm3; (13)Molar Volume: 109.1 cm3; (14)Polarizability: 15.9×10-24 cm3; (15)Surface Tension: 65.5 dyne/cm; (16)Density: 1.56 g/cm3; (17)Flash Point: 166.3 °C; (18)Enthalpy of Vaporization: 59.61 kJ/mol; (19)Boiling Point: 351.4 °C at 760 mmHg; (20)Vapour Pressure: 4.12E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)Cn1nnnc1N
(2) InChI: InChI=1/C5H9N5O2/c1-2-12-4(11)3-10-5(6)7-8-9-10/h2-3H2,1H3,(H2,6,7,9)
(3) InChIKey: YVKHCKBSEQKYNO-UHFFFAOYAX