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138907-71-8

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Basic Information
CAS No.: 138907-71-8
Name: 5-AMINO-1-(4-BROMO-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
Article Data: 7
Molecular Structure:
Molecular Structure of 138907-71-8 (5-AMINO-1-(4-BROMO-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER)
Formula: C12H12BrN3O2
Molecular Weight: 310.15
Synonyms: 1H-Pyrazole-4-carboxylic acid, 5-amino-1-(4-bromophenyl)-, ethyl ester;
Density: 1.57 g/cm3
Boiling Point: 423.6 °C at 760 mmHg
Flash Point: 210 °C
PSA: 70.14000
LogP: 2.97490
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Specification

The 5-Amino-1-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester, with the CAS registry number 138907-71-8, is also known as 1H-Pyrazole-4-carboxylic acid, 5-amino-1-(4-bromophenyl)-, ethyl ester. This chemical's molecular formula is C12H12BrN3O2 and molecular weight is 310.15. What's more, its systematic name is Ethyl 5-amino-1-(4-bromophenyl)-1H-pyrazole-4-carboxylate.

Physical properties about 5-Amino-1-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester are: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.24; (5)ACD/BCF (pH 5.5): 170.46; (6)ACD/BCF (pH 7.4): 170.46; (7)ACD/KOC (pH 5.5): 1377.23; (8)ACD/KOC (pH 7.4): 1377.23; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5 ; (12)Polar Surface Area: 47.36 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 71.28 cm3; (15)Molar Volume: 196.5 cm3; (16)Polarizability: 28.26×10-24 cm3; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.57 g/cm3; (19)Flash Point: 210 °C; (20)Enthalpy of Vaporization: 67.8 kJ/mol; (21)Boiling Point: 423.6 °C at 760 mmHg; (22)Vapour Pressure: 2.2E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2ccc(n1ncc(c1N)C(=O)OCC)cc2
(2) InChI: InChI=1/C12H12BrN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2,14H2,1H3
(3) InChIKey: SAIRSOBGNSTADF-UHFFFAOYAP