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51693-17-5

Basic Information
CAS No.: 51693-17-5
Name: (S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate
Article Data: 47
Molecular Structure:
Molecular Structure of 51693-17-5 ((S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate)
Formula: C12H15NO4S
Molecular Weight: 269.321
Synonyms: 2-Pyrrolidinone,5-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, (S)-;(S)-(5-Oxopyrrolidin-2-yl)methyl4-methylbenzenesulfonate;(S)-Toluene-4-sulfonic acid5-oxopyrrolidin-2-ylmethyl ester;4-Methylbenzenesulfonic acid(S)-(5-oxopyrrolidin-2-yl)methyl ester;Toluene-4-sulfonic acid((S)-5-oxopyrrolidin-2-yl)methyl ester;
Density: 1.275 g/cm3
Melting Point: 124-128 °C(lit.)
Boiling Point: 504.8 °C at 760 mmHg
Flash Point: 259.1 °C
Appearance: colorless to beige powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 80.85000
LogP: 2.38850
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  • (S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonateCAS NO.: 51693-17-5

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Specification

The (S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate, with the CAS registry number 51693-17-5, has the systematic name of [(2S)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate. It is a kind of colorless to beige powder, and belongs to the folllowing product categories: Chiral Building Blocks; Heterocyclic Building Blocks; Pyrrolidines. And the molecular formula of the chemical is C12H15NO4S.

The characteristics of (S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate are as followings: (1)ACD/LogP: -0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.47; (4)ACD/LogD (pH 7.4): -0.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.14; (8)ACD/KOC (pH 7.4): 13.14; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.06 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 66.79 cm3; (15)Molar Volume: 211.1 cm3; (16)Polarizability: 26.47×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.275 g/cm3; (19)Flash Point: 259.1 °C; (20)Enthalpy of Vaporization: 77.43 kJ/mol; (21)Boiling Point: 504.8 °C at 760 mmHg; (22)Vapour Pressure: 2.58E-10 mmHg at 25°C.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(OC[C@H]1NC(=O)CC1)c2ccc(cc2)C
(2)InChI: InChI=1/C12H15NO4S/c1-9-2-5-11(6-3-9)18(15,16)17-8-10-4-7-12(14)13-10/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14)/t10-/m0/s1
(3)InChIKey: AMZNHHZJURKRFX-JTQLQIEIBB