CAS No.97-59-6,Allantoin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	97-59-6
Name:	Allantoin
Article Data:	114
Cas Database

Formula:	C₄H₆N₄O₃
Molecular Weight:	158.117
Synonyms:	(2,5-dioxoimidazolidin-4-yl)urea;Glyoxylic(acid) diureide;urea, N-(2,5-dioxo-4-imidazolidinyl)-;Cutemol emollient;[(4S)-2,5-dioxoimidazolidin-4-yl]urea;5-Ureido-2,4-imidazolidindion;[(4R)-2,5-dioxoimidazolidin-4-yl]urea;Urea, (2,5-dioxo-4-imidazolidinyl)-;Urea, (2,5-dioxo-4-imidazolidinyl)- (9CI);Glyoxyldiureide;Urea, (2, 5-dioxo-4-imidazolidinyl)-;Glyoxylic diureide;(2,5-Dioxo-4-imidazolidinyl)urea;5-Ureidohydantoin;Allantoin (5-Ureidohydantoin);Urea,(2,5-dioxo-4-imidazolidinyl)-;
EINECS:	202-592-8
Density:	1.652 g/cm³
Melting Point:	230 °C (dec.)(lit.)
Boiling Point:	478oC
Flash Point:	230-234 °C
Solubility:	Slightly soluble in water. Freely soluble in alkalis
Appearance:	White crystalline powder
Hazard Symbols:	Xi,Xn
Risk Codes:	22-36/37/38
Safety:	22-24/25-36-26
PSA:	113.32000
LogP:	-0.43100

Synthetic route

: 57-13-6
urea

: 298-12-4
Glyoxilic acid

: 97-59-6
Allantoin

Conditions

Conditions	Yield
With Co[PyPS]2Mo11VO40 at 90℃; for 10h; Temperature; Reagent/catalyst; Microwave irradiation;	89.3%
With titanium dioxide-based composite solid catalyst A1 at 75℃; for 4h;	85%
at 60℃; for 1.5h; Concentration;	82.4%

: 69-93-2
uric Acid

A: 120-89-8
parabanic acid

B: 5676-27-7
Oxalyldiurea

C: 105245-87-2
dehydro-allantoin

D: 97-59-6
Allantoin

Conditions

Conditions	Yield
With lithium hydroxide; iodine In water for 0.0833333h; excess of I2;	A n/a B n/a C 75% D n/a
With lithium hydroxide; iodine In water for 0.0833333h; Mechanism; also with substituted uric acid; effect of amount of I2; 2H and 13C labelling experiment;

...Expand

: 69-93-2
uric Acid

: 97-59-6
Allantoin

Conditions

Conditions	Yield
With lithium hydroxide; iodine In water at 4℃; equimolar amount of I2;	70%
With sodium hydroxide; oxygen; pyrographite
With water; ozone

: 69-93-2
uric Acid

A: 121669-46-3
potassium salt of uroxanate

B: 97-59-6
Allantoin

Conditions

Conditions	Yield
With potassium hydroxide; potassium permanganate In water for 4h; Product distribution; Mechanism; Ambient temperature; labelled 14C in position of 5;	A 26% B 14%

: 57-13-6
urea

: 32282-43-2
DL-5-chlorohydantoin

: 97-59-6
Allantoin

Conditions

Conditions	Yield
In nitromethane for 1h; Reflux;	15%

: 69-93-2
uric Acid

A: 508-37-2
uroxanate

B: 97-59-6
Allantoin

Conditions

Conditions	Yield
With potassium hydroxide; potassium permanganate In water for 4h; Ambient temperature; Yield given;	A n/a B 14%

: 461-72-3
2,4-imidazolidinedione

: 57-13-6
urea

: 97-59-6
Allantoin

Conditions

Conditions	Yield
With bromine; acetic acid

: 496-46-8
glycoluril

: 97-59-6
Allantoin

Conditions

Conditions	Yield
With dihydrogen peroxide; copper dichloride

: 444-15-5
5-hydroxybarbituric acid

: 97-59-6
Allantoin

Conditions

Conditions	Yield
With potassium nitrite; acetic acid

: 99-16-1
allantoic acid

: 97-59-6
Allantoin

Conditions

Conditions	Yield
With water

Raw Materials

496-46-8

66224-66-6

64-19-7

32282-43-2

298-12-4

106-50-3

99-16-1

108-24-7

Downstream Products

462-60-2

57-13-6

99-16-1

2420-17-9

77972-18-0

144-62-7

556-99-0

585-05-7

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Specification

The Allantoin, with the CAS registry number 97-59-6, is also known as 1-(2,5-Dioxo-4-imidazolidinyl)urea. It belongs to the product categories of Substrates; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. Its EINECS registry number is 202-592-8. This chemical's molecular formula is C₄H₆N₄O₃ and molecular weight is 158.12. What's more, its IUPAC name is called (2,5-Dioxoimidazolidin-4-yl)urea. It should be stored in a cool, dry and well-ventilated place. In fish, Allantoin is broken down further (into ammonia) before excretion. It is a major metabolic intermediate in many other organisms including plants and bacteria. It is frequently present in toothpaste, mouthwash, and other oral hygiene products, in shampoos, lipsticks, anti-acne products, sun care products, and clarifying lotions, various cosmetic lotions and creams, and other cosmetic and pharmaceutical products.

Physical properties about Allantoin are: (1)ACD/LogP: -1.523; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.52; (4)ACD/LogD (pH 7.4): -1.62; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 3.53; (8)ACD/KOC (pH 7.4): 2.81; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 113.32 Å²; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 33.422 cm³; (15)Molar Volume: 95.701 cm³; (16)Polarizability: 13.25×10^-24cm³; (17)Surface Tension: 82.625 dyne/cm; (18)Density: 1.652 g/cm³.

Preparation of Allantoin: this chemical can be prepared by 7,9-dihydro-3H-purine-2,6,8-trione. This reaction needs reagents I₂, LiOH and solvent H₂O at temperature of 4 °C. The yield is 70 %.

Allantoin can be prepared by 7,9-dihydro-3H-purine-2,6,8-trione.

Uses of Allantoin: it is used to produce other chemicals. For example, it can react with 1-(3-iodo-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione to get {1-[3-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-yl)-propyl]-2,5-dioxo-imidazolidin-4-yl}-urea. The reaction occurs with reagent NaOMe and other condition of heating for 1.5 hours. The yield is 40 %.

Allantoin can react with 1-(3-iodo-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione to get {1-[3-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-yl)-propyl]-2,5-dioxo-imidazolidin-4-yl}-urea.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. It has serious damage to eyes. If swallowed, it's harmful to health. Therefore, you should wear suitable protective clothing. The gas can not be breathed and you should avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
(2) InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
(3) InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N