CAS No.1004-40-6,6-Aminothiouracil Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1004-40-6
Name:	6-Aminothiouracil
Article Data:	40

Formula:	C₄H₅N₃OS
Molecular Weight:	143.169
Synonyms:	Uracil,6-amino-2-thio- (6CI,7CI,8CI);2-Mercapto-4-amino-6-hydroxypyrimidine;2-Mercapto-6-aminouracil;2-Thio-4-amino-6-hydroxypyrimidine;2-Thio-6-aminouracil;4-Amino-2-thiouracil;4-Amino-6-hydroxy-2-mercaptopyrimidine;4-Amino-6-hydroxy-2-sulfanylpyrimidine;4-Amino-6-hydroxy-2-thiopyrimidine;4-Hydroxy-6-amino-2-mercaptopyrimidine;6-Amino-2,3-dihydro-2-thioxo-4(1H)-pyrimidinone;6-Amino-2-mercapto-4(3H)-pyrimidinone;6-Amino-2-mercapto-4-pyrimidinol;6-Amino-2-sulfanyl-4(3H)-pyrimidinone;6-Amino-2-thiouracil;6-Amino-4-hydroxy-2-mercaptopyrimidine;6-Amino-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine;6-Aminothiouracil;NSC 1587;NSC 202018;NSC 321193;NSC 321194;
EINECS:	213-722-8
Density:	1.56 g/cm³
Melting Point:	>300 °C
Boiling Point:	454.7 °C at 760 mmHg
Flash Point:	228.8 °C
Solubility:	256.3mg/L(25 oC)
Appearance:	White Solid
Hazard Symbols:	Xi
PSA:	110.83000
LogP:	0.63430

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 6-Aminothiouracil, with the CAS registry number 1004-40-6, is also known as 4-Amino-2-thiouracil. It belongs to the product categories of Pyridines, Pyrimidines, Purines and Pteredines; Amines; Pyrazines, Pyrimidines & Pyridazines; Imidazoles & Benzimidazoles; Chemical Amines; Bases & Related Reagents; Heterocycles; Nucleotides; Sulfur & Selenium Compounds; Imidazoles & Benzimidazoles. Its EINECS number is 213-722-8. This chemical's molecular formula is C₄H₅N₃OS and molecular weight is 143.17. What's more, its systematic name is 6-Amino-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone.

Physical properties of 6-Aminothiouracil are: (1)ACD/LogP: -0.95±0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.95; (4)ACD/LogD (pH 7.4): -1.10; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 7.20; (8)ACD/KOC (pH 7.4): 5.17; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 99.24 Å²; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 36.4±0.4 cm³; (15)Molar Volume: 91.3±5.0 cm³; (16)Polarizability: 14.4±0.5×10^-24cm³; (17)Surface Tension: 91.7±5.0 dyne/cm; (18)Density: 1.6±0.1 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c([nH]c(=S)[nH]c1=O)N
(2)Std. InChI: InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)
(3)Std. InChIKey: YFYYRKDBDBILSD-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	370mg/kg (370mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 31, Pg. 1713, 1981.
mouse	LD50	oral	2150mg/kg (2150mg/kg)		Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 44, Pg. 56, 1955.