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L-Homophenylalanine

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Name

L-Homophenylalanine

EINECS 213-403-3
CAS No. 943-73-7 Density 1.164 g/cm3
Solubility Melting Point >300 °C(lit.)
Formula C10H13NO2 Boiling Point 324.8 °C at 760 mmHg
Molecular Weight 179.22 . Flash Point 150.2 °C
Transport Information Appearance white solid
Safety 22-24/25 Risk Codes
Molecular Structure Molecular Structure of 943-73-7 (Benzenebutanoicacid, a-amino-, (aS)-) Hazard Symbols IrritantXi
Synonyms

L-g-Phenylbutyrine;L-Home-phenylalanine;(S)-2-Amino-4-Phenylbutanoic Acid;H-HomoPhe-OH;Benzenebutanoicacid, a-amino-, (S)-;Butyric acid,2-amino-4-phenyl-, L- (8CI);(+)-Homophenylalanine;(2S)-2-Amino-4-phenylbutanoic acid;L-2-Amino-4-phenylbutyric acid;

 

L-Homophenylalanine Standards and Recommendations

APPEARANCE: Off-White crystalline powder
ASSAY (HPLC): 99.0% min
OPTICAL PURITY: 99.0% min
OPTICAL ROTATION: +45.5° ± 1°
LOSS ON DRYING: 0.5% max

L-Homophenylalanine Specification

The IUPAC name of L-Homophenylalanine is (2S)-2-amino-4-phenylbutanoic acid. With the CAS registry number 943-73-7, it is also named as (S)-alpha-Amino-benzenebutanoic acid. The product's categories are Phenylalanine Analogs and Other Aromatic alpha Amino Acids; API Intermediates; Homophenylalanine [Hph]; Amino Acids 13C, 2H, 15N; Chiral Compound; Amino Acids; Amino Acids & Derivatives; Aromatics. It is white solid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place. When use it, people should not breathe dust and avoid contact with skin and eyes.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.97; (4)ACD/LogD (pH 7.4): -0.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.564; (13)Molar Refractivity: 50.12 cm3; (14)Molar Volume: 153.9 cm3; (15)Polarizability: 19.87×10-24 cm3; (16)Surface Tension: 51.1 dyne/cm; (17)Enthalpy of Vaporization: 59.84 kJ/mol; (18)Vapour Pressure: 9.79E-05 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 179.094629; (21)MonoIsotopic Mass: 179.094629; (22)Topological Polar Surface Area: 63.3; (23)Heavy Atom Count: 13; (24)Complexity: 164; (25)Defined Atom StereoCenter Count: 1.

Preparation of L-Homophenylalanine: It can be obtained by (R)-2-acetylamino-4-phenyl-butyric acid. This reaction needs reagent 6 N aq. HCl by heating. The yield is 96%.

Uses of L-Homophenylalanine: It is used as antitumor agent. It also can react with ethanol to get R-(-)-Homophenylalanin-ethylester. This reaction needs reagent HCl and Na2CO3. The yield is 89%.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)C(N)CCc1ccccc1
2. InChI:InChI=1/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
3. InChIKey:JTTHKOPSMAVJFE-UHFFFAOYAD

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