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565471-90-1

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Basic Information
CAS No.: 565471-90-1
Name: METHYL 2-(N-PHTHALIMIDOMETHYL)-3-OXOBUTYRATE
Molecular Structure:
Molecular Structure of 565471-90-1 (METHYL 2-(N-PHTHALIMIDOMETHYL)-3-OXOBUTYRATE)
Formula: C14H13NO5
Molecular Weight: 275.26
Synonyms: Methyl2-(phthalimido)methyl-3-oxobutanoate;
Density: 1.329 g/cm3
Boiling Point: 432.572 °C at 760 mmHg
Flash Point: 215.412 °C
PSA: 80.75000
LogP: 0.59870
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Specification

The systematic name of Methyl 2-(N-phthalimidomethyl)-3-oxobutyrate is Methyl 2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3-oxobutanoate. With the CAS registry number 565471-90-1, it is also named as 2H-Isoindole-2-propanoicacid, a-acetyl-1,3-dihydro-1,3-dioxo-, methylester. The product's molecular formula is C14H13NO5 and its molecular weight is 275.26. 

The other characteristics of Methyl 2-(N-phthalimidomethyl)-3-oxobutyrate can be summarized as: (1)ACD/LogP: 0.64; (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): 46; (6)ACD/BCF (pH 7.4): 46; (7)ACD/KOC (pH 5.5): 542; (8)ACD/KOC (pH 7.4): 542; (9)H bond acceptors: 6; (10)H bond donors: 0; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 80.75 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 67.264 cm3; (15)Molar Volume: 207.16 cm3; (16)Polarizability: 26.666×10-24cm3; (17)Surface Tension: 52.71 dyne/cm; (18)Density: 1.329 g/cm3; (19)Flash Point: 215.412 °C; (20)Enthalpy of Vaporization: 68.838 kJ/mol; (21)Boiling Point: 432.572 °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:CC(=O)C(CN2C(=O)c1ccccc1C2=O)C(=O)OC
(2)InChI:InChI=1/C14H13NO5/c1-8(16)11(14(19)20-2)7-15-12(17)9-5-3-4-6-10(9)13(15)18/h3-6,11H,7H2,1-2H3
(3)InChIKey:IFVZJAWLFZULFV-UHFFFAOYAZ
(4)Std. InChI:InChI=1S/C14H13NO5/c1-8(16)11(14(19)20-2)7-15-12(17)9-5-3-4-6-10(9)13(15)18/h3-6,11H,7H2,1-2H3
(5)Std. InChIKey:IFVZJAWLFZULFV-UHFFFAOYSA-N