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Coumalic acid

Coumalic acid structure

CAS No:
500-05-0
Formula:
C6H4O4
Chemical Name:
Coumalic acid
Synonyms:
2H-Pyran-5-carboxylic acid,2-oxo-;Coumalic acid;Glutaconic acid,4-(hydroxymethylene)-,δ-lactone;2-Oxo-2H-pyran-5-carboxylic acid;Cumalic acid;2-Oxo-1(2H)-pyran-5-carboxylic acid;α-Pyrone-5-carboxylic acid;2-Pentenedioic acid,4-(hydroxymethylene)-,δ-lactone;2-Oxopyran-5-carboxylic acid;NSC 22978
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

pale yellow to pale brown powder

Coumalic acid is a pyranone.

Coumalic acid Basic Attributes

Molecular Weight：

140.09

Exact Mass：

140.09

EC Number：

207-899-0

UNII：

OB1JPY343G

NSC Number：

22978

HScode：

29322090

Characteristics

PSA：

63.6

XLogP3：

Density：

1.5±0.1 g/cm3

Melting Point：

207.5 °C (decomp)

Boiling Point：

282.4°C at 760 mmHg

Flash Point：

137.3±19.4 °C

Refractive Index：

1.577

Water Solubility：

Very soluble in water.

Safety Information

wgk germany：

safety instructions：

S22-S24/25

Marks：

Precautionary statement(s)：

P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

Hazard Statements：

H315

Drug Information

MeSH Entry Terms：

2-oxo-1,2H-pyran-5-carboxylic acid

Coumalic acid Use and Manufacturing

Methods of Manufacturing

Oleum (287g) is added dropwise over 2h to a suspension of malic acid (200g) in concentrated H2SO4 (313g) at [75C] and the resulting solution stirred for a further 4h, maintaining temperature at [75C] throughout. The mixture is cooled and then drowned out into ice-cold water over Ih. After stirring for [15MIN] and standing overnight, the mixture is cooled to below [10C] and the product is isolated by filtration to give coumalic acid (71 g, 95percent purity, 65percent yield) after washing and drying.2L three-necked flask was added 500 g (3.73 mol) of malic acid (I-0), 500 g of concentrated sulfuric acid, Stirring to dissolve the solid, slowly dropping 300ml (20percent) smoke concentrated sulfuric acid, After one hour, after heating, the temperature was raised to 100 ° C. The reaction was stirred for 2 hours, cooled to room temperature, Pour 2Kg of crushed ice, stir the filter, washed.The obtained solid was recrystallized from methanol to give 287 g of brown crystals (I-1) in a yield of 55percent.

Manufacturing Info：

2H-Pyran-5-carboxylic acid, 2-oxo-: INACTIVE

Computed Properties

Molecular Weight:140.09
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:140.01095860
Monoisotopic Mass:140.01095860
Topological Polar Surface Area:63.6
Heavy Atom Count:10
Complexity:236
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Sulfuric acid

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CAS No.: 500-05-0

Grade: Industrial Grade

Content: 99%

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