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4593-89-9

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Basic Information
CAS No.: 4593-89-9
Name: N-Acetyl Mescaline
Article Data: 4
Molecular Structure:
Molecular Structure of 4593-89-9 (N-Acetyl Mescaline)
Formula: C13H19NO4
Molecular Weight: 253.29
Synonyms: Acetamide, N-[2- (3,4,5-trimethoxyphenyl)ethyl]-;Acetamide, N-(3,4,5-trimethoxyphenethyl)- (8CI);Phenethylamine, N-acetyl-3,4,5-trimethoxy-;Mescaline, N-acetyl-;Acetamide, {N-[2-(3,4,5-trimethoxyphenyl)ethyl]-};N-(2-(3,4,5-Trimethoxyphenyl)ethyl)acetamide;Acetamide, N-(2-(3,4,5-trimethoxyphenyl)ethyl)- (9CI);Acetamide, N- (3,4,5-trimethoxyphenethyl)-;N-Acetylmescaline;N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide;
Density: 1.086g/cm3
Melting Point: 77-90°C
Boiling Point: 433.9 °C at 760 mmHg
Flash Point: 216.2 °C
PSA: 56.79000
LogP: 1.78190
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Specification

This chemical is called Acetamide, N-(3,4,5-trimethoxyphenethyl)-, and its IUPAC name is N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide. With the molecular formula of C13H19NO4, its molecular weight is 253.29. The CAS registry number of this chemical is 4593-89-9. 

Other characteristics of Acetamide, N-(3,4,5-trimethoxyphenethyl)- can be summarised as followings: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.56; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 1.57; (6)ACD/BCF (pH 7.4): 1.57; (7)ACD/KOC (pH 5.5): 48.16; (8)ACD/KOC (pH 7.4): 48.16; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 48 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 68.72 cm3; (15)Molar Volume: 233.2 cm3; (16)Polarizability: 27.24×10-24cm3; (17)Surface Tension: 34.8 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 216.2 °C; (20)Enthalpy of Vaporization: 68.99 kJ/mol; (21)Boiling Point: 433.9 °C at 760 mmHg; (22)Vapour Pressure: 9.9E-08 mmHg at 25°C.

Uses of this chemical: The Acetamide, N-(3,4,5-trimethoxyphenethyl)- could react with Iodomethane to obtain the N-methyl-N-(3,4,5-trimethoxyphenethyl)acetamide. This reaction needs the reagent of NaH, and the solvents of Dimethylformamide, Tetrahydrofuran. The yield is 90 %. In addition, this reaction should be taken for 10 hours at heated condition.

The Acetamide, N-(3,4,5-trimethoxyphenethyl)- could react with Iodomethane to obtain the N-methyl-N-(3,4,5-trimethoxyphenethyl)acetamide

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(NCCc1cc(OC)c(OC)c(OC)c1)C
2.InChI: InChI=1/C13H19NO4/c1-9(15)14-6-5-10-7-11(16-2)13(18-4)12(8-10)17-3/h7-8H,5-6H2,1-4H3,(H,14,15)
3.InChIKey: SNMFNOQKGANWHD-UHFFFAOYAH
4.Std. InChI: InChI=1S/C13H19NO4/c1-9(15)14-6-5-10-7-11(16-2)13(18-4)12(8-10)17-3/h7-8H,5-6H2,1-4H3,(H,14,15)
5.Std. InChIKey: SNMFNOQKGANWHD-UHFFFAOYSA-N