90776-59-3 (β-Methyl vinyl phosphate (MAP))

1. Introduction

Product Name: β-Methyl vinyl phosphate (MAP)
CAS NO.: 90776-59-3
Molecular Formula: C₂₉H₂₇N₂O₁₀P
Molecular Weight: 594.52
Usage: In the pharmaceutical intermediates.
Specification:

Chemical name	(4R,5R,6S)-4-nitrobenzyl 3-(diphenoxy phosphoryloxy)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0] hept-2-ene-2-carboxylate
Appearance	white or almost white powder
Related substance	single impurity ≤ 1.0%, Total impurity ≤ 2.0%
Assay	≥98.5%
Package	25kg/drum

   

Other products we produce are including (R)-2-((2S,3S)-3-((R)-1-(tert-butyl dimethyl silyloxy) ethyl)-4-oxo azetidin-2-yl) propanoic acid (CAS NO.: 90776-58-2), (R)-4-nitrobenzyl 2-diazo-4-((2R,3S)-3-((R)-1-hydroxyethyl)-4-oxoazetidin-2-yl)-3-oxopentanoate (CAS NO.: 90822-24-5), Meropenem Crude (CAS NO.: 119478-56-7), and so on.

2. Basic Information

β-Methyl vinyl phosphate (MAP), with its CAS registry number 90776-59-3, has its chemical name of (4R,5R,6S)-4-nitrobenzyl 3-(diphenoxy phosphoryloxy)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0] hept-2-ene-2-carboxylate. With its molecular formula of C₂₉H₂₇N₂O₁₀P and molecular weight of 594.14, it also has the systematic name of 4-Nitrobenzyl (4R,5R,6S)-3-[(diphenoxyphosphoryl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate. Being a kind of white or almost white powder, it is insoluble in water, slightly soluble in acetone and other organic solvents and easily soluble in tetrahydrofuran. As to its usage, it could be applied as the pharmaceutical Intermediates, such as being the Meropenem intermediate.

β-Methyl vinyl phosphate (MAP) (CAS NO.: 90776-59-3) is stable under normal temperature and pressures, but it should be kept to avoid incompatible materials, away from carbon monoxide, carbon dioxide, and nitrogen oxides. When store it, you should keep it in the container closed in a cool, dry, well ventilated place, away from sources of heat, with the temperature of 2-8 deg C. As to its transport information, it is a kind of substance which is considered to be non-hazardous for transport.

1). Properties

The other characteristics of β-Methyl vinyl phosphate (MAP) (CAS NO.: 90776-59-3) can be summarized as: (1)ACD/LogP: 1.624; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.62; (5)ACD/BCF (pH 5.5): 10.10; (6)ACD/BCF (pH 7.4): 10.10; (7)ACD/KOC (pH 5.5): 182.21; (8)ACD/KOC (pH 7.4): 182.21; (9)#H bond acceptors: 12; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 167.23; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 147.782 cm³; (15)Molar Volume: 403.74 cm³; (16)Polarizability: 58.585×10^-24 cm³; (17)Surface Tension: 70.17; (18)dyne/cm  Density: 1.473 g/cm³; (19)Flash Point: 390.671 °C; (20)Enthalpy of Vaporization: 110.764 kJ/mol; (21)Boiling Point: 722.363 °C at 760 mmHg.

2). Safety Information

When you are dealing with β-Methyl vinyl phosphate (MAP) (CAS NO.: 90776-59-3), you should be careful. For one thing, it could cause eye irritation, so you are suggested to flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids; For another thing, it could cause skin irritation and it will be harmful if absorbed through the skin. If in this case, you should flush skin with plenty of water and soap for at least 15 minutes while removing contaminated clothing and shoes, and then go to get medical aids.

Besides, β-Methyl vinyl phosphate (MAP) (CAS NO.: 90776-59-3) may cause irritation of the digestive tract and it is toxic if swallowed. If so, you should get medical aid immediately and wash mouth out with water; In addition, it could be harmful if inhaled and causes respiratory tract irritation. Please remove from exposure and move to fresh air immediately.

Due to the above dangers, you are suggested to take some precautionary measures to protect yourself from danger. Wear appropriate gloves and clothing to prevent skin exposure, and then wear protective eyeglasses and face protection regulations if exposure limits are exceeded.

3). Descriptors of Structure

(1) SMILES: [O-][N+](=O)c1ccc(cc1)COC(=O)/C4=C(\OP(=O)(Oc2ccccc2)Oc3ccccc3)[C@H](C)[C@H]5N4C(=O)[C@@H]5[C@H](O)C
(2) Std. InChI: InChI=1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19-,24-,25-/m1/s1
(3) Std. InChIKey: STULDTCHQXVRIX-PIYXRGFCSA-N