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866837-98-1

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Basic Information
CAS No.: 866837-98-1
Name: 5-Amino-1-p-tolyl-1H-pyrazole-3-carboxylic acid ethyl ester
Molecular Structure:
Molecular Structure of 866837-98-1 (5-Amino-1-p-tolyl-1H-pyrazole-3-carboxylic acid ethyl ester)
Formula: C13H15N3O2
Molecular Weight: 245.281
Synonyms: 5-AMINO-1-(4-METHYLPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER;ethyl 5-amino-1-p-tolyl-1H-pyrazole-3-carboxylate;
Density: 1.231 g/cm3
Boiling Point: 420.762 °C at 760 mmHg
Flash Point: 208.269 °C
PSA: 70.14000
LogP: 2.52080
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Specification

The 5-Amino-1-p-tolyl-1H-pyrazole-3-carboxylic acid ethyl ester is an organic compound with the formula C13H15N3O2. With the CAS registry number 866837-98-1, the systematic name of this chemical is ethyl 5-amino-1-(p-tolyl)pyrazole-3-carboxylate.

Physical properties about 5-Amino-1-p-tolyl-1H-pyrazole-3-carboxylic acid ethyl ester are: (1)ACD/LogP: 2.80; (2)ACD/LogD (pH 5.5): 2.795; (3)ACD/LogD (pH 7.4): 2.795; (4)ACD/BCF (pH 5.5): 78.391; (5)ACD/BCF (pH 7.4): 78.396; (6)ACD/KOC (pH 5.5): 789.806; (7)ACD/KOC (pH 7.4): 789.855; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 70.14 Å2; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 68.153 cm3; (14)Molar Volume: 199.218 cm3; (15)Polarizability: 27.018×10-24cm3; (16)Surface Tension: 45.545 dyne/cm; (17)Density: 1.231 g/cm3; (18)Flash Point: 208.269 °C; (19)Enthalpy of Vaporization: 67.467 kJ/mol; (20)Boiling Point: 420.762 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cc(n(n1)c2ccc(cc2)C)N
(2)InChI: InChI=1/C13H15N3O2/c1-3-18-13(17)11-8-12(14)16(15-11)10-6-4-9(2)5-7-10/h4-8H,3,14H2,1-2H3
(3)InChIKey: SMMNCFKXOKJMBP-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C13H15N3O2/c1-3-18-13(17)11-8-12(14)16(15-11)10-6-4-9(2)5-7-10/h4-8H,3,14H2,1-2H3
(5)Std. InChIKey: SMMNCFKXOKJMBP-UHFFFAOYSA-N