4-(2-CARBOXYETHYL)-4-NITRO HEPTANEDIOIC ACID

The Nitromethanetrispropionic acid with the cas number 59085-15-3 is also called Tris(2-carboxyethyl)nitromethane. Both the systematic name and IUPAC name are 4-(2-carboxyethyl)-4-nitroheptanedioic acid. Its molecular formula is C₁₀H₁₅NO₈. This chemical belongs to the following product categories: (1)Dendrimers; (2)Newkome Dendrimers.

The properties of the chemical are: (1)ACD/LogP: 0.09; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 9; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 10; (10)Polar Surface Area: 124.72 Å²; (11)Index of Refraction: 1.532; (12)Molar Refractivity: 59.05 cm³; (13)Molar Volume: 190.3 cm³; (14)Polarizability: 23.41×10^-24cm³; (15)Surface Tension: 69.2 dyne/cm; (16)Enthalpy of Vaporization: 93.51 kJ/mol; (17)Vapour Pressure: 1.68×10^-14 mmHg at 25°C.

Preparation: This chemical can be prepared by 4-(2-cyano-ethyl)-4-nitro-heptanedinitrile. This reaction needs reagent concentrated HCl.

Uses: This chemical can prepare 4-nitro-4-(3-hydroxypropyl)-1,7-dihydroxyheptane. This reaction needs reagent BH₃ and solvent tetrahydrofuran at temperature of 25 °C. The reaction time is 30 min. The yield is 95%.

When you are using this chemical, please be cautious about it as the following: (1)Irritating to eyes, respiratory system and skin; (2)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (3)Wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)C(CCC(=O)O)(CCC(=O)O)CCC(=O)O
(2)InChI: InChI=1/C10H15NO8/c12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17/h1-6H2,(H,12,13)(H,14,15)(H,16,17) 
(3)InChIKey: JCMYUFMDOYGRKD-UHFFFAOYAW