CAS No.2295-31-0,2,4-Thiazolidinedione Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2295-31-0
Name:	2,4-Thiazolidinedione
Article Data:	140

Formula:	C₃H₃NO₂S
Molecular Weight:	117.128
Synonyms:	1,3-Thiazolidine-2,4-dione;2, 4-Thiazolidinedione;2,4-Dioxothiazolidine;TZD;Usaf ek-5496;thiazolidine-2,4-dione;2,4(3H,5H)-Thiazoledione;Thiazolidinedione;Thiazolidinedione-2,4;
EINECS:	218-941-2
Density:	1.516 g/cm³
Melting Point:	125-127 °C(lit.)
Boiling Point:	305.7 °C at 760 mmHg
Flash Point:	138.7 °C
Solubility:	Soluble in water (30 mg/ml at 3°C), methanol, DMSO, ethanol, and ethyl ether.
Appearance:	White to off-white powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	24/25-36-26
PSA:	71.47000
LogP:	0.29820

Synthetic route

: 214282-10-7
4-[[2-methyl-1-oxo-1,2-dihydrophthalazin-4-yl]methoxy]benzaldehyde

A: 2295-31-0
2,4-thiazolidinedion

B: 214281-86-4
5-[4-[[2-Methyl-1-oxo-1,2-dihydro-phthalazin-4-yl]methoxy]phenyl methylene]thiazolidin-2,4-dione

Conditions

Conditions	Yield
	A 98% B n/a

: 17356-08-0
thiourea

: 79-04-9
chloroacetyl chloride

: 2295-31-0
2,4-thiazolidinedion

Conditions

Conditions	Yield
Stage #1: thiourea; chloroacetyl chloride In water for 0.333333h; Stage #2: With hydrogenchloride In water for 7 - 8h; Reflux;	94%

: 17356-08-0
thiourea

: 79-11-8
chloroacetic acid

: 2295-31-0
2,4-thiazolidinedion

Conditions

Conditions	Yield
With hydrogenchloride; water at 0℃; Reflux;	91%
In water for 10h; Solvent; Reflux;	90%
Stage #1: thiourea; chloroacetic acid In water for 0.25h; Stage #2: With hydrogenchloride; water at 100℃; Cooling;	90%

: 556-90-1
pseudothiohydantoin

: 2295-31-0
2,4-thiazolidinedion

Conditions

Conditions	Yield
With hydrogenchloride; water for 12h; Reflux;	89%
With hydrogenchloride; ethanol Reflux;	83%
With hydrogenchloride; water for 10h; Reflux;	77.2%

: 79-04-9
chloroacetyl chloride

: 103-85-5
monophenylthiourea

: 2295-31-0
2,4-thiazolidinedion

Conditions

Conditions	Yield
With water; potassium carbonate In PEG 400 at 80℃; for 2h;	88%

: 214282-18-5
4-[2-[4-phenyl-1-oxo-1,2-dihydrophthalazin-2-yl]ethoxy]benzaldehyde

A: 2295-31-0
2,4-thiazolidinedion

B: 214281-81-9
5-[4-[2-[4-Phenyl-1-oxo-1,2-dihydro-phthalazin-2-yl]ethoxy]phenyl methylene]thiazolidin-2,4-dione

Conditions

Conditions	Yield
	A 87% B n/a

: 622-52-6
p-methylphenylthiourea

: 79-04-9
chloroacetyl chloride

: 2295-31-0
2,4-thiazolidinedion

Conditions

Conditions	Yield
With water; potassium carbonate In PEG 400 at 80℃; for 2h;	84%

: 214282-16-3
4-[2-[4-ethyl-1-oxo-1,2-dihydrophthalazin-2-yl]ethoxy]benzaldehyde

A: 2295-31-0
2,4-thiazolidinedion

B: 214281-78-4
5-[4-[2-[4-ethyl-1-oxo-1,2-dihydro-phthalazin-2-yl]ethoxy]phenyl methylene]thiazolidin-2,4-dione

Conditions

Conditions	Yield
	A 83% B n/a

: 2646-30-2
1-(4-bromophenyl)thiourea

: 79-04-9
chloroacetyl chloride

: 2295-31-0
2,4-thiazolidinedion

Conditions

Conditions	Yield
With water; potassium carbonate In PEG 400 at 80℃; for 2h;	82%

: 16738-20-8
(2,4-dimethylphenyl)thiourea

: 79-04-9
chloroacetyl chloride

: 2295-31-0
2,4-thiazolidinedion

Conditions

Conditions	Yield
With water; potassium carbonate In PEG 400 at 80℃; for 2h;	82%

Raw Materials

5344-82-1

16738-20-8

74-96-4

113917-94-5

141-84-4

64-17-5

4695-06-1

556-90-1

Downstream Products

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 2,4-Thiazolidinedione, with the CAS registry number 2295-31-0,is also known as Diisobutyl ketone; Isovalerone. It belongs to the product categories of Thiazolidine-2,4-dione. This chemical's molecular formula is C₃H₃NO₂S and molecular weight is 117.12.Its EINECS number is 218-941-2. What's more,Its systematic name is 2,4-Thiazolidinedione. It is a White to Off-White Powder which is used as inhibitor of enzyme.It is irritating to eyes, respiratory system and skin .When you use it,you should avoid contact with skin and eyes,and wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .In addition, 2,4-Thiazolidinedione could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, and you must not take it with incompatible materials, strong oxidants. And also prevent it to broken down into hazardous decomposition products: nitrogen oxides, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, nitrogen.

Physical properties about 2,4-Thiazolidinedione are:
(1)ACD/LogP: -0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.11; (4)ACD/LogD (pH 7.4): -0.99; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 19.86; (8)ACD/KOC (pH 7.4): 2.64; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.577; (13)Molar Refractivity: 25.606 cm³; (14)Molar Volume: 77.222 cm³; (15)Surface Tension: 56.2439994812012 dyne/cm; (16)Density: 1.517 g/cm³; (17)Flash Point: 138.669 °C; (18)Enthalpy of Vaporization: 54.614 kJ/mol; (19)Boiling Point: 305.678 °C at 760 mmHg; (20)Vapour Pressure: 0.00100000004749745 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C1NC(=O)SC1;
(2)Std. InChI:InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6);
(3)Std. InChIKey:ZOBPZXTWZATXDG-UHFFFAOYSA-N.

The toxicity data of 2,4-Thiazolidinedione are as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	400mg/kg (400mg/kg)		National Technical Information Service. Vol. AD277-689,
mouse	LD50	subcutaneous	335mg/kg (335mg/kg)		Farmaco, Edizione Scientifica. Vol. 9, Pg. 274, 1954.