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29588-91-8

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Basic Information
CAS No.: 29588-91-8
Name: PHT-MET-OH
Article Data: 14
Molecular Structure:
Molecular Structure of 29588-91-8 (PHT-MET-OH)
Formula: C13H13NO4S
Molecular Weight: 279.317
Synonyms: 2-Isoindolineaceticacid, a-[2-(methylthio)ethyl]-1,3-dioxo-, L- (8CI);2H-Isoindole-2-acetic acid,1,3-dihydro-a-[2-(methylthio)ethyl]-1,3-dioxo-, (S)-;N-Phthaloyl-L-methionine;
Density: 1.368 g/cm3
Melting Point: 124 °C(Solv: water (7732-18-5); methanol (67-56-1))
Boiling Point: 606.2 °C at 760 mmHg
Flash Point: 320.4 °C
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-, (αS)-, with the CAS registry number 29588-91-8, is also known as Benzoic acid, 2-[[[1-carboxy-3-(methylthio)propyl]amino]carbonyl]-. This chemical's molecular formula is C13H13NO4S and molecular weight is 279.31. Its systematic name is called 2-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}benzoic acid.

Physical properties of 2H-Isoindole-2-aceticacid, 1,3-dihydro-α-[2-(methylthio)ethyl]-1,3-dioxo-, (αS)-: (1)ACD/LogP: 0.84; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 7; (9)Index of Refraction: 1.605; (10)Molar Refractivity: 74.85 cm3; (11)Molar Volume: 217.3 cm3; (12)Surface Tension: 62.7 dyne/cm; (13)Density: 1.368 g/cm3; (14)Flash Point: 320.4 °C; (15)Enthalpy of Vaporization: 94.76 kJ/mol; (16)Boiling Point: 606.2 °C at 760 mmHg; (17)Vapour Pressure: 1.5E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccccc1C(=O)NC(C(=O)O)CCSC
(2)InChI: InChI=1/C13H15NO5S/c1-20-7-6-10(13(18)19)14-11(15)8-4-2-3-5-9(8)12(16)17/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)
(3)InChIKey: HNAFCJCVJBGFFO-UHFFFAOYAK