(S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate supplier

Name
(S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate
EINECS
CAS No. 51693-17-5
Article Data47
CAS DataBase
Density 1.275 g/cm³
Solubility
Melting Point 124-128 °C(lit.)
Formula C₁₂H₁₅NO₄S
Boiling Point 504.8 °C at 760 mmHg
Molecular Weight 269.321
Flash Point 259.1 °C
Transport Information
Appearance colorless to beige powder
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
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;
PSA 80.85000
LogP 2.38850

(S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate 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

Product Name

(S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate

(S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate Specification

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