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334887-43-3

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Basic Information
CAS No.: 334887-43-3
Name: ALPHA-AMINO-4-HEXYL-2,3-DIHYDRO-3-OXO-5-ISOXAZOLEPROPANOIC ACID
Molecular Structure:
Molecular Structure of 334887-43-3 (ALPHA-AMINO-4-HEXYL-2,3-DIHYDRO-3-OXO-5-ISOXAZOLEPROPANOIC ACID)
Formula: C12H20N2O4
Molecular Weight: 256.3
Synonyms: 3-(4-Hexyl-3-oxo-2,3-dihydroisoxazol-5-yl)alanine;2-Amino-3-(4-hexyl-3-hydroxy-5-isoxazolyl)propionic acid;
Density: 1.176 g/cm3
Melting Point: 207-219 °C (decomp)
PSA: 109.32000
LogP: 1.74540
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Specification

The 5-Isoxazolepropanoic acid, α-amino-4-hexyl-3-hydroxy-, with the CAS registry number 334887-43-3, is also known as 2-Amino-3-(4-hexyl-3-hydroxy-5-isoxazolyl)propionic acid. It belongs to the product category of Glutamate receptor. This chemical's molecular formula is C12H20N2O4 and molecular weight is 256.3. What's more, its systematic name is 3-(4-hexyl-3-oxo-2,3-dihydroisoxazol-5-yl)alanine.

Physical properties of 5-Isoxazolepropanoic acid, α-amino-4-hexyl-3-hydroxy- are: (1)ACD/LogP: 3.06; (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; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.49; (8)ACD/KOC (pH 7.4): 3.47; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 65.39 cm3; (15)Molar Volume: 217.9 cm3; (16)Polarizability: 25.92×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.176 g/cm3.

Preparation of 5-Isoxazolepropanoic acid, α-amino-4-hexyl-3-hydroxy-: this chemical can be prepared by 2-acetylamino-2-(3-ethoxy-4-hexyl-isoxazol-5-ylmethyl)-malonic acid diethyl ester by heating. This reaction will need reagent 48 % aq. HBr with the reaction time of 1 hour. The yield is about 80%.

5-Isoxazolepropanoic acid, α-amino-4-hexyl-3-hydroxy- can be prepared by 2-acetylamino-2-(3-ethoxy-4-hexyl-isoxazol-5-ylmethyl)-malonic acid diethyl ester by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C(=C(\ON1)CC(C(=O)O)N)CCCCCC
(2)InChI: InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)
(3)InChIKey: OKJBLHIYOWSQDJ-UHFFFAOYSA-N