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58046-49-4

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Basic Information
CAS No.: 58046-49-4
Name: ETHYL 5-AMINO-1-(2-HYDROXYETHYL)PYRAZOLE-4-CARBOXYLATE
Molecular Structure:
Molecular Structure of 58046-49-4 (ETHYL 5-AMINO-1-(2-HYDROXYETHYL)PYRAZOLE-4-CARBOXYLATE)
Formula: C8H13N3O3
Molecular Weight: 199.21
Synonyms: Ethyl 5-amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxylate;Ethyl 5-amino-1-(2-hydroxyethyl)pyrazole-4-carboxylate;
Density: 1.37 g/cm3
Melting Point: 84-87 °C
Boiling Point: 382.6 °C at 760 mmHg
Flash Point: 185.2 °C
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Specification

The 1H-Pyrazole-4-carboxylicacid, 5-amino-1-(2-hydroxyethyl)-, ethyl ester, with the CAS registry number 58046-49-4, is also known as Ethyl 5-amino-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxylate. This chemical's molecular formula is C8H13N3O3 and molecular weight is 199.21. What's more, its IUPAC name is ethyl 5-amino-1-(2-hydroxyethyl)pyrazole-4-carboxylate.

Physical properties of 1H-Pyrazole-4-carboxylicacid, 5-amino-1-(2-hydroxyethyl)-, ethyl ester are: (1)ACD/LogP: -0.11; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 6; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 56.59 Å2; (7)Index of Refraction: 1.584; (8)Molar Refractivity: 48.69 cm3; (9)Molar Volume: 145.3 cm3; (10)Polarizability: 19.3×10-24cm3; (11)Surface Tension: 53.1 dyne/cm; (12)Density: 1.37 g/cm3; (13)Flash Point: 185.2 °C; (14)Enthalpy of Vaporization: 66.56 kJ/mol; (15)Boiling Point: 382.6 °C at 760 mmHg; (16)Vapour Pressure: 1.55E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cnn(c1N)CCO
(2)Std. InChI: InChI=1S/C8H13N3O3/c1-2-14-8(13)6-5-10-11(3-4-12)7(6)9/h5,12H,2-4,9H2,1H3
(3)Std. InChIKey: PTHDVPPLPCACPF-UHFFFAOYSA-N