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124044-11-7

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Basic Information
CAS No.: 124044-11-7
Name: Methyl 2-(N-benzoylaminomethyl)-3-oxobutyrate
Article Data: 2
Molecular Structure:
Molecular Structure of 124044-11-7 (Methyl 2-(N-benzoylaminomethyl)-3-oxobutyrate)
Formula: C13H15NO4
Molecular Weight: 249.26
Synonyms: Butanoic acid, 2-[(benzoylamino)methyl]-3-oxo-, methyl ester;
Density: 1.169 g/cm3
Boiling Point: 464.704 °C at 760 mmHg
Flash Point: 234.844 °C
PSA: 75.96000
LogP: 1.36940
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Specification

The systematic name of Methyl 2-(N-benzoylaminomethyl)-3-oxobutyrate is Methyl 2-[(benzoylamino)methyl]-3-oxobutanoate. With the CAS registry number 124044-11-7, it is also named as Butanoic acid, 2-[(benzoylamino)methyl]-3-oxo-, methyl ester. The product's molecular formula is C13H15NO4 and its molecular weight is 249.26. 

The other characteristics of Methyl 2-(N-benzoylaminomethyl)-3-oxobutyrate can be summarized as: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 14; (6)ACD/BCF (pH 7.4): 14; (7)ACD/KOC (pH 5.5): 227; (8)ACD/KOC (pH 7.4): 227; (9)H bond acceptors: 5; (10)H bond donors: 1; (11)Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.47 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 64.803 cm3; (15)Molar Volume: 213.292 cm3; (16)Polarizability: 25.69×10-24cm3; (17)Surface Tension: 43.104 dyne/cm; (18)Density: 1.169 g/cm3; (19)Flash Point: 234.844 °C; (20)Enthalpy of Vaporization: 72.617 kJ/mol; (21)Boiling Point: 464.704 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(NCC(C(=O)C)C(=O)OC)c1ccccc1
(2)InChI:InChI=1/C13H15NO4/c1-9(15)11(13(17)18-2)8-14-12(16)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,14,16)
(3)InChIKey:LVJARDSTTGGMSM-UHFFFAOYAU
(4)Std. InChI:InChI=1S/C13H15NO4/c1-9(15)11(13(17)18-2)8-14-12(16)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,14,16)
(5)Std. InChIKey:LVJARDSTTGGMSM-UHFFFAOYSA-N