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L-Alanine,(2S)-2-amino-4-(hydroxymethylphosphinyl)butanoyl-L-alanyl-

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Name

L-Alanine,(2S)-2-amino-4-(hydroxymethylphosphinyl)butanoyl-L-alanyl-

EINECS N/A
CAS No. 35597-43-4 Density 1.33 g/cm3
PSA 182.29000 LogP -0.21060
Solubility N/A Melting Point 159-161 C
Formula C11H22N3O6P Boiling Point 793.2 °C at 760 mmHg
Molecular Weight 323.286 Flash Point 433.5 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 35597-43-4 (BIALAPHOS) Hazard Symbols HarmfulXn
Synonyms

L-Alanine,4-(hydroxymethylphosphinyl)-L-2-aminobutanoyl-L-alanyl-;Antibiotic SF 1293;Bialaphos;Bilanafos;Bilanaphos;Herby;Phosphinothricin-alanyl-alanine;Phosphinothricyl-alanyl-alanine;

Article Data 1

L-Alanine,(2S)-2-amino-4-(hydroxymethylphosphinyl)butanoyl-L-alanyl- Specification

The L-Alanine,(2S)-2-amino-4-(hydroxymethylphosphinyl)butanoyl-L-alanyl-, with the CAS registry number 35597-43-4, has the systematic name of N-{(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl}-L-alanyl-L-alanine. It should be stored at -4°C. And the molecular formula of the chemical is C11H22N3O6P.

The characteristics of L-Alanine,(2S)-2-amino-4-(hydroxymethylphosphinyl)butanoyl-L-alanyl- are as followings: (1)ACD/LogP: -1.07; (2)# of Rule of 5 Violations: 1; (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: 6; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 106.27 Å2; (11)Index of Refraction: 1.517; (12)Molar Refractivity: 73.64 cm3; (13)Molar Volume: 243 cm3; (14)Polarizability: 29.19×10-24cm3; (15)Surface Tension: 56.9 dyne/cm; (16)Density: 1.33 g/cm3; (17)Flash Point: 433.5 °C; (18)Enthalpy of Vaporization: 125.4 kJ/mol; (19)Boiling Point: 793.2 °C at 760 mmHg; (20)Vapour Pressure: 1.32E-27 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCP(=O)(O)C)C)C
(2)InChI: InChI=1/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1
(3)InChIKey: GINJFDRNADDBIN-FXQIFTODBR

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 80mg/kg (80mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 4(1), Pg. 223, 1980.
mouse LD50 oral 500mg/kg (500mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 4(1), Pg. 223, 1980.

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