CAS No.102308-62-3,3-(4-Nitrophenyl)-beta-alanine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	102308-62-3
Name:	3-(4-Nitrophenyl)-beta-alanine
Article Data:	6

Formula:	C₉H₁₀N₂O₄
Molecular Weight:	210.189
Synonyms:	Hydrocinnamicacid, b-amino-p-nitro- (6CI);3-Amino-3-(4-nitrophenyl)propionic acid;3-(4-Nitrophenyl)-beta-alanine;
Density:	1.405 g/cm³
Melting Point:	226 °C (decomp)
Boiling Point:	410.347 °C at 760 mmHg
Flash Point:	201.971 °C

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Specification

The IUPAC name of 3-Amino-3-(4-nitrophenyl)propionic acid is 3-amino-3-(4-nitrophenyl)propanoic acid. With the CAS registry number 102308-62-3, it is also named as 3-(4-Nitrophenyl)-beta-alanine. The product's categories are API Intermediates; B-Amino. In addition, its molecular formula is C₉H₁₀N₂O₄ and molecular weight is 210.19.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.64; (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: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 75.36 Å²; (11)Index of Refraction: 1.612; (12)Molar Refractivity: 52.08 cm³; (13)Molar Volume: 149.6 cm³; (14)Polarizability: 20.64×10^-24cm³; (15)Surface Tension: 67.3 dyne/cm; (16)Density: 1.404 g/cm³; (17)Flash Point: 202 °C; (18)Enthalpy of Vaporization: 69.87 kJ/mol; (19)Boiling Point: 410.3 °C at 760 mmHg; (20)Vapour Pressure: 1.81E-07 mmHg at 25 °C.

Preparation of 3-Amino-3-(4-nitrophenyl)propionic acid: this chemical can be prepared by 2-[amino-(4-nitro-phenyl)-methyl]-malonic acid.

This reaction needs ammonium acetate, malonic acid and ethanol by heating for 48 hours. The yield is 40 %.

Uses of 3-Amino-3-(4-nitrophenyl)propionic acid: it can react with isothiocyanatobenzene to get 3-(4-nitro-phenyl)-3-(3-phenyl-thioureido)-propionic acid.

This reaction needs aq. NaOH at temperature of 20 °C for 24 hours. The yield is 50 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)c1ccc(cc1)C(N)CC(=O)O
(2)InChI: InChI=1/C9H10N2O4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
(3)InChIKey: JVQPVKJZKRICRR-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
(5)Std. InChIKey: JVQPVKJZKRICRR-UHFFFAOYSA-N