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CAS No.: | 19867-62-0 |
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Name: | 5-AMINO-1-BENZYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C13H15N3O2 |
Molecular Weight: | 245.281 |
Synonyms: | Ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate;Pyrazole-4-carboxylicacid, 5-amino-1-benzyl-, ethyl ester (8CI); |
Density: | 1.226 g/cm3 |
Boiling Point: | 424.943 °C at 760 mmHg |
Flash Point: | 210.798 °C |
PSA: | 70.14000 |
LogP: | 2.27150 |
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The 1H-Pyrazole-4-carboxylicacid, 5-amino-1-(phenylmethyl)-, ethyl ester, with the CAS registry number 19867-62-0, is also known as Ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate. This chemical's molecular formula is C13H15N3O2 and molecular weight is 245.28. What's more, its IUPAC name is called Ethyl 5-amino-1-benzylpyrazole-4-carboxylate.
Physical properties about 1H-Pyrazole-4-carboxylicacid, 5-amino-1-(phenylmethyl)-, ethyl ester are: (1)ACD/LogP: 1.268; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.42; (6)ACD/BCF (pH 7.4): 5.42; (7)ACD/KOC (pH 5.5): 116.60; (8)ACD/KOC (pH 7.4): 116.64; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 70.14 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 68.339 cm3; (15)Molar Volume: 200.088 cm3; (16)Polarizability: 27.092×10-24cm3; (17)Surface Tension: 47.414 dyne/cm; (18)Density: 1.226 g/cm3; (19)Flash Point: 210.798 °C; (20)Enthalpy of Vaporization: 67.951 kJ/mol; (21)Boiling Point: 424.943 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1cnn(c1N)Cc2ccccc2
(2) InChI: InChI=1S/C13H15N3O2/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10/h3-8H,2,9,14H2,1H3
(3) InChIKey: SDKPSMKNXBQGQU-UHFFFAOYSA-N