CAS No.3987-53-9,N-BENZYLIMINODIACETIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3987-53-9
Name:	N-BENZYLIMINODIACETIC ACID
Article Data:	13

Formula:	C₁₁H₁₃NO₄
Molecular Weight:	223.229
Synonyms:	glycine, N-(carboxymethyl)-N-(phenylmethyl)-;
EINECS:	223-631-5
Density:	1.326 g/cm³
Melting Point:	200-202 °C (dec.)(lit.)
Boiling Point:	420.9 °C at 760 mmHg
Flash Point:	208.3 °C
Solubility:	very faint turbidity in hot Water
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	77.84000
LogP:	0.65780

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Specification

The CAS register number of N-Benzylaminodiacetic acid is 3987-53-9. It also can be called as glycine, N-(carboxymethyl)-N-(phenylmethyl)- and the IUPAC name about this chemical is 2-[benzyl(carboxymethyl)amino]acetic acid. The molecular formula about this chemical is C₁₁H₁₃NO₄ and the molecular weight is 223.23. It belongs to the following product categories which include Aliphatics; Carboxylic Acids; Carboxylic Acids; C11 to C12; Carbonyl Compounds and so on.

Physical properties about N-Benzylaminodiacetic acid are: (1)ACD/LogP: 1.51; (2)ACD/LogD (pH 5.5): -1.99; (3)ACD/LogD (pH 7.4): -2.03; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 55.84Å²; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 56.55 cm³; (14)Molar Volume: 168.2 cm³; (15)Polarizability: 22.41x10^-24cm³; (16)Surface Tension: 62.1 dyne/cm; (17)Enthalpy of Vaporization: 71.14 kJ/mol; (18)Boiling Point: 420.9 °C at 760 mmHg; (19)Vapour Pressure: 7.78E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by azanediyl-bis-acetic acid at heating. This reaction will need reagent ammonium formate, catalyst 10percent Pd-C and solvent methanol. The reaction time is 10 min. The yield is about 64%.

Uses of N-Benzylaminodiacetic acid: it can be used to produce 4-benzyl-πperazine-2,6-dione at temperature of 176 ℃. This reaction will need reagent urea with reaction time of 20 min. The yield is about 31%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CN(CC(=O)O)Cc1ccccc1
(2)InChI: InChI=1/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)
(3)InChIKey: SZQUPQVVCLFZLC-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)
(5)Std. InChIKey: SZQUPQVVCLFZLC-UHFFFAOYSA-N