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95218-34-1

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Basic Information
CAS No.: 95218-34-1
Name: N-(2,4-Dimethoxybenzyl)glycine ethyl ester
Article Data: 12
Molecular Structure:
Molecular Structure of 95218-34-1 (N-(2,4-Dimethoxybenzyl)glycine ethyl ester)
Formula: C13H19NO4
Molecular Weight: 253.298
Synonyms: [(2,4-Dimethoxybenzyl)amino]aceticacid ethyl ester;ethyl N-(2,4-dimethoxybenzyl)glycinate;N-(2,4-Dimethoxybenzyl)glycine ethyl ester;glycine, N-[(2,4-dimethoxyphenyl)methyl]-, ethyl ester;
Density: 1.091 g/cm3
Boiling Point: 353.8 °C at 760 mmHg
Flash Point: 167.8 °C
PSA: 56.79000
LogP: 1.74740
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Specification

The N-(2,4-Dimethoxybenzyl)glycine ethyl ester, with the CAS registry number 95218-34-1, has the systematic name of ethyl N-(2,4-dimethoxybenzyl)glycinate. And the molecular formula of the chemical is C13H19NO4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 2.16; (6)ACD/BCF (pH 7.4): 17.68; (7)ACD/KOC (pH 5.5): 32.33; (8)ACD/KOC (pH 7.4): 264.63; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 56.79 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 68.42 cm3; (15)Molar Volume: 232 cm3; (16)Polarizability: 27.12×10-24cm3; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 1.091 g/cm3; (19)Flash Point: 167.8 °C; (20)Enthalpy of Vaporization: 59.88 kJ/mol; (21)Boiling Point: 353.8 °C at 760 mmHg; (22)Vapour Pressure: 3.5E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1cc(ccc1CNCC(=O)OCC)OC
(2)InChI: InChI=1/C13H19NO4/c1-4-18-13(15)9-14-8-10-5-6-11(16-2)7-12(10)17-3/h5-7,14H,4,8-9H2,1-3H3
(3)InChIKey: HIYLMYJDQWBPLH-UHFFFAOYAV