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| CAS No.: | 42075-29-6 |
|---|---|
| Name: | 4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C11H13NO3 |
| Molecular Weight: | 207.229 |
| Synonyms: | 3-(p-Aminobenzoyl)butyricacid;4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid;Benzenebutanoic acid, 4-amino-β-methyl-γ-oxo-; |
| Density: | 1.235 g/cm3 |
| Boiling Point: | 461.671 °C at 760 mmHg |
| Flash Point: | 233.011 °C |
| PSA: | 80.39000 |
| LogP: | 2.14350 |
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Specification
The systematic name of 4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid is 4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid. With the CAS registry number 42075-29-6, it is also named as Benzenebutanoic acid, 4-amino-β-methyl-γ-oxo-. In addition, its molecular formula is C11H13NO3 and molecular weight is 207.23.
The other characteristics of 4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid can be summarized as: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 80.39 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 55.939 cm3; (15)Molar Volume: 167.767 cm3; (16)Polarizability: 22.176×10-24cm3; (17)Surface Tension: 54.975 dyne/cm; (18)Density: 1.235 g/cm3; (19)Flash Point: 233.011 °C; (20)Enthalpy of Vaporization: 76.134 kJ/mol; (21)Boiling Point: 461.671 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Uses of 4-(4-Aminophenyl)-3-methyl-4-oxobutanoic acid: this chemical is an intermediate of Levosimendan. Additionally, it can react with 2-chloro-propionyl chloride to get 3-{p-[(2-chloropropionyl)amino]benzoyl}butyric acid.
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This reaction needs tetrahydrofuran by heating for 6 hours. The yield is 36 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccc(N)cc1)C(CC(=O)O)C
(2)InChI: InChI=1/C11H13NO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,14)
(3)InChIKey: LTGZRJJFPDCBAO-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C11H13NO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,14)
(5)Std. InChIKey: LTGZRJJFPDCBAO-UHFFFAOYSA-N