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| CAS No.: | 65802-56-4 |
|---|---|
| Name: | 4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate |
| Molecular Structure: | |
|
|
|
| Formula: | C4H7N3O2S |
| Molecular Weight: | 161.18 |
| Synonyms: | 4(1H)-Pyrimidinone,6-amino-2,3-dihydro-2-thioxo-, monohydrate (9CI);4-Amino-2-thioxo-6-pyrimidinonemonohydrate; |
| EINECS: | 251-501-8 |
| Melting Point: | >300 °C(lit.) |
| Boiling Point: | 557 °C at 760 mmHg |
| Flash Point: | 290.7 °C |
| Solubility: | Soluble in water and DMSO. |
| Appearance: | off-white solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36 |
| Safety: | 26-24/25 |
| PSA: | 115.99000 |
| LogP: | 0.53160 |
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Chemistry
IUPAC Name: 6-Amino-2-sulfanylidene-1H-pyrimidin-4-one hydrate
Empirical Formula: C4H7N3O2S
Molecular Weight: 161.1823g/mol
EINECS: 251-501-8
Structure of 4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate (CAS NO.65802-56-4):
Flash Point: 290.7 °C
Melting Point: >300 °C(lit.)
Enthalpy of Vaporization: 88.26 kJ/mol
Boiling Point: 557 °C at 760 mmHg
Vapour Pressure: 3.03E-13 mmHg at 25 °C
H-Bond Donor: 4
H-Bond Acceptor: 3
Tautomer Count: 17
Exact Mass: 161.025897
MonoIsotopic Mass: 161.025897
Topological Polar Surface Area: 68.2
Heavy Atom Count: 10
Canonical SMILES: C1=C(NC(=S)NC1=O)N.O
InChI: InChI=1S/C4H5N3OS.H2O/c5-2-1-3(8)7-4(9)6-2;/h1H,(H4,5,6,7,8,9);1H2
InChIKey: BWYGMIYEADAIGW-UHFFFAOYSA-N
Product Categories: THIOL; Amines; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds
Uses
4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate (CAS NO.65802-56-4) is derivatives of 6-Amino-2-thiouracil which is used as novel, potent, and selective A3 adenosine receptor antagonists.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 178mg/kg (178mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00692, |
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 22-36
R22:Harmful if swallowed.
R36:Irritating to eyes.
Safety Statements: 26-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: UW0495000
Specification
4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate (CAS NO.65802-56-4) is also can be called 4-pyrimidinol, 6-amino-2-mercapto-, hydrate (1:1) ; 6-Amino-2-sulfanylpyrimidin-4-ol hydrate (1:1) ; 2-Pyrimidinethiol, 4-amino-6-hydroxy-, monohydrate ; 6-Amino-2,3-dihydro-2-thioxopyrimidin-4(1H)-one monohydrate ; 6-Amino-2-mercapto-4-pyrimidinol monohydrate ; 6-Amino-2-thiouracil Hydrate ; 6-Amino-2-thiouracil monohydrate ; 6-Amino-2-thiouracil monohydrate, 4-Amino-6-hydroxypyrimidine-2-thiol monohydrate . 4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate (CAS NO.65802-56-4) is off-white solid. It is harmful if swallowed and it's irritating to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.