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1019009-68-7

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Basic Information
CAS No.: 1019009-68-7
Name: Ethyl 5-amino-1-(2-bromophenyl)-1H-pyrazole-4-carboxylate
Molecular Structure:
Molecular Structure of 1019009-68-7 (Ethyl 5-amino-1-(2-bromophenyl)-1H-pyrazole-4-carboxylate)
Formula: C12H12BrN3O2
Molecular Weight: 310.14658
Synonyms: ethyl 5-amino-1-(2-bromophenyl)-1H-pyrazole-4-carboxylate;5-AMINO-1-(2-BROMOPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER;
Density: 1.578 g/cm3
Boiling Point: 433.456 °C at 760 mmHg
Flash Point: 215.947 °C
PSA: 70.14000
LogP: 2.97490
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Specification

The Ethyl 5-amino-1-(2-bromophenyl)-1H-pyrazole-4-carboxylate, with the CAS registry number 1019009-68-7, is also known as 5-Amino-1-(2-bromophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester. This chemical's molecular formula is C12H12BrN3O2 and molecular weight is 310.14658. What's more, its systematic name is Ethyl 5-amino-1-(2-bromophenyl)pyrazole-4-carboxylate.

Physical properties about Ethyl 5-amino-1-(2-bromophenyl)-1H-pyrazole-4-carboxylate are: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.665; (4)ACD/LogD (pH 7.4): 2.665; (5)ACD/BCF (pH 5.5): 62.382; (6)ACD/BCF (pH 7.4): 62.383; (7)ACD/KOC (pH 5.5): 670.682; (8)ACD/KOC (pH 7.4): 670.69; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 70.14 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 71.286 cm3; (15)Molar Volume: 196.562 cm3; (16)Polarizability: 28.26×10-24 cm3; (17)Surface Tension: 52.85 dyne/cm; (18)Density: 1.578 g/cm3; (19)Flash Point: 215.947 °C; (20)Enthalpy of Vaporization: 68.941 kJ/mol; (21)Boiling Point: 433.456 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1cnn(c1N)c2ccccc2Br
(2) InChI: InChI=1/C12H12BrN3O2/c1-2-18-12(17)8-7-15-16(11(8)14)10-6-4-3-5-9(10)13/h3-7H,2,14H2,1H3
(3) InChIKey: VHRXOCZHFUSLBV-UHFFFAOYAD