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  • Phosphinothricin
Name:Phosphinothricin
CAS No:51276-47-2

PRODUCT DESCRIPTION

【Name】
Butanoic acid,2-amino-4-(hydroxymethylphosphinyl)-
【CAS Registry number】
51276-47-2
【Synonyms】
Phosphinothricin
3-Amino-3-carboxypropylmethylphosphinic acid
DL-2-Amino-4-(methylphosphino)butanoic acid
DL-Phosphinothricin
Glufosinate
HOE 35956
【EINECS(EC#)】
257-102-5
【Molecular Formula】
C5H12NO4P (Products with the same molecular formula)
【Molecular Weight】
181.1268
【Inchi】
InChI=1/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
【Canonical SMILES】
CP(=O)(CCC(C(=O)O)N)O
【MOL File】
51276-47-2.mol

Chemical and Physical Properties

【Density】
1.378 g/cm3
【Melting Point】
230 °C
【Boiling Point】
519.1 °C at 760 mmHg
【Refractive Index】
1.5
【Flash Point】
267.7 °C
【Computed Properties】
Molecular Weight:181.126841 [g/mol]
Molecular Formula:C5H12NO4P
XLogP3:-5
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:4
Exact Mass:181.050394
MonoIsotopic Mass:181.050394
Topological Polar Surface Area:101
Heavy Atom Count:11
Formal Charge:0
Complexity:193
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:43

Safety and Handling

【Specification】

The IUPAC name of Phosphinothricin is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid. With the CAS registry number 51276-47-2 , it is also named as Glufosinate. The product's classification codes are Enzyme inhibitors; Herbicides; Pesticides, and the other registry numbers are 126633-48-5 and 53369-07-6. In addition, its molecular formula is C5H12NO4P and molecular weight is 181.126841. Besides, it is used for weeding in orchards, vineyards, non-arable and so on.

The other characteristics of Phosphinothricin can be summarized as: (1)EINECS: 257-102-5; (2)ACD/LogP: -0.75; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -4.24; (5)ACD/LogD (pH 7.4): -4.25; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)H bond acceptors: 5; (11)H bond donors: 4; (12)Freely Rotating Bonds: 5; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 38.68 cm3; (15)Molar Volume: 131.4 cm3; (16)Surface Tension: 61.6 dyne/cm; (17)Density: 1.378 g/cm3; (18)Flash Point: 267.7 °C; (19)Melting Point: 230 °C; (20)Enthalpy of Vaporization: 86.64 kJ/mol; (21)Boiling Point: 519.1 °C at 760 mmHg; (22)Vapour Pressure: 3.61E-12 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=P(O)(CCC(C(=O)O)N)C
(2)InChI:InChI=1/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
(3)InChIKey:IAJOBQBIJHVGMQ-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10) 
(5)Std. InChIKey:IAJOBQBIJHVGMQ-UHFFFAOYSA-N

Biomedical Effects and Toxicity

【Pharmacological Action】
- Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
- Pesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.

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