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52881-96-6

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Basic Information
CAS No.: 52881-96-6
Name: N-PHTHALOYL-DL-METHIONINE
Article Data: 3
Molecular Structure:
Molecular Structure of 52881-96-6 (N-PHTHALOYL-DL-METHIONINE)
Formula: C13H13NO4S
Molecular Weight: 279.317
Synonyms: 2-Isoindolineaceticacid, a-[2-(methylthio)ethyl]-1,3-dioxo-(6CI,7CI,8CI);1,3-Dihydro-1,3-dioxo-a-(2-methylthioethyl)-2H-isoindole-2-acetic acid;N-Phthaloyl-DL-methionine;N-[1-Carboxy-3-(methylthio)propyl]phthalimide;NSC15852;
Density: 1.422g/cm3
Boiling Point: 492 °C at 760 mmHg
Flash Point: 251.4 °C
Hazard Symbols: IrritantXi
PSA: 99.98000
LogP: 1.42680
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Specification

The 2H-Isoindole-2-aceticacid, 1,3-dihydro-α-[2-(methylthio)ethyl]-1,3-dioxo-, with CAS registry number 52881-96-6, belongs to the following product categories: (1)Amino Acids; (2)I - Z; (3)Modified Amino Acids. It has the systematic name of 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfanyl)butanoic acid. This chemical should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C13H13NO4S.

Physical properties of 2H-Isoindole-2-aceticacid, 1,3-dihydro-α-[2-(methylthio)ethyl]-1,3-dioxo-: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.57; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 88.98 Å2; (12)Index of Refraction: 1.635; (13)Molar Refractivity: 70.33 cm3; (14)Molar Volume: 196.3 cm3; (15)Polarizability: 27.88×10-24cm3; (16)Surface Tension: 67.1 dyne/cm; (17)Density: 1.422 g/cm3; (18)Flash Point: 251.4 °C; (19)Enthalpy of Vaporization: 79.92 kJ/mol; (20)Boiling Point: 492 °C at 760 mmHg; (21)Vapour Pressure: 1.7E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(N2C(=O)c1ccccc1C2=O)CCSC
(2)InChI: InChI=1/C13H13NO4S/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
(3)InChIKey: VMTKJVHNTIEOCU-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C13H13NO4S/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
(5)Std. InChIKey: VMTKJVHNTIEOCU-UHFFFAOYSA-N