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1004-39-3

1004-39-3 Structure

1004-39-3 Structure
IdentificationMore
[Name]

4,6-DIAMINO-2-MERCAPTOPYRIMIDINE
[CAS]

1004-39-3
[Synonyms]

4,6-DIAMINO-2-MERCAPTOPYRIMIDINE
4,6-DIAMINO-2-PYRIMIDINETHIOL
4,6-DIAMINO-2-THIOPYRIMIDINE
4,6-DIAMINOPYRIMIDINE-2-THIOL
6-AMINO-2-THIOCYTOSINE
AKOS USSH-4110073
LABOTEST-BB LT00847993
THIO-4,6-DIAMINOPYRIMIDINE
TIMTEC-BB SBB007564
2(1H)-Pyrimidinethione, 4,6-diamino-
2-Mercapto-4,6-diaminopyrimidine
4,6-diamino-2(1h)-pyrimidinethion
4,6-Diamino-2(1H)-pyrimidinethione
4,6-Diamino-2-thiopyrimdine
2(1H)-Pyrimidinethione, 4,6-diamino-(7CI,9CI)
4,6-DIAMINO-2-MERCAPTOPYRIMIDINE HYDRATE , WATER CA 0.5-1 MOL
4,6-DIAMINO-2-MERCAPTOPYRIMIDINE HYDRATE, 99%, WATER CA 0.5-
4,6-Diamino-2-mercaptopyrimidine hydrate, 99%, water ca 0.5-1 mol
4,6-Diamino-2-mercaptopyrimidine hydrate, 98+%
4,6-Diaminopyrimidine-2-thiol ,98%
[EINECS(EC#)]

213-721-2
[Molecular Formula]

C4H6N4S
[MDL Number]

MFCD00006078
[Molecular Weight]

142.18
[MOL File]

1004-39-3.mol
Chemical PropertiesBack Directory
[Appearance]

Brown-Grey Solid
[Melting point ]

>300 °C(lit.)
[Boiling point ]

289.1±43.0 °C(Predicted)
[density ]

1.78±0.1 g/cm3(Predicted)
[storage temp. ]

Store below +30°C.
[solubility ]

1 M NaOH: soluble2%
[form ]

Solid
[pka]

11.81±0.10(Predicted)
[color ]

Pale Beige to Light Brown
[Usage]

2-Thioadenosine derivatives have been known to exhibit several pharmacological activities such as platelet aggregation inhibition and coronary vasodilation
[Detection Methods]

HPLC
[BRN ]

124937
[Stability:]

Hygroscopic
[InChI]

1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)
[InChIKey]

QCAWOHUJKPKOMD-UHFFFAOYSA-N
[SMILES]

S=[c]1[nH]c(cc(n1)N)N
[CAS DataBase Reference]

1004-39-3(CAS DataBase Reference)
[NIST Chemistry Reference]

2-Thiol-4,6-diamino-pyrimidine(1004-39-3)
[EPA Substance Registry System]

1004-39-3(EPA Substance)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
[WGK Germany ]

3
[RTECS ]

MB7660000
[TSCA ]

TSCA listed
[HS Code ]

2933 59 95
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Ethanol-->Sodium-->Thiourea-->Malononitrile-->Carbamimidothioic acid-->Methanol-->Sodium Methoxide
Hazard InformationBack Directory
[Chemical Properties]

Brown-Grey Solid
[Uses]

2-Thioadenosine derivatives have been known to exhibit several pharmacological activities such as platelet aggregation inhibition and coronary vasodilation
[General Description]

4,6-Diamino-2-mercaptopyrimidine hydrate on oxidation with hydrogen peroxide gives sulphinic acid.
[Synthesis]

Carbamimidothioic acid

17356-08-0

Malononitrile

109-77-3

4,6-DIAMINO-2-MERCAPTOPYRIMIDINE

1004-39-3

Sodium methanolate (540 g, 9.98 mol) was dissolved in 2 L of methanol, followed by the sequential addition of thiourea (190 g, 2.50 mol) and malononitrile (412 g, 6.24 mol). The reaction mixture was stirred at 40 °C for 30 hours. After completion of the reaction, the mixture was cooled to room temperature and the solid was collected by filtration. The filter cake was dissolved in 3.5 L of water and the pH of the solution was adjusted with acetic acid to about 7. The solid product was collected by filtration again and dried to give 334 g of light yellow solid in 94% yield.

[References]

[1] Patent: CN107973798, 2018, A. Location in patent: Paragraph 0113-0114; 0119; 0122; 0123-0125; 0128
[2] Patent: CN107973832, 2018, A. Location in patent: Paragraph 0066; 0108-0125
[3] Arzneimittel-Forschung/Drug Research, 2002, vol. 52, # 11, p. 792 - 796
[4] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 1, p. 70 - 78
[5] Patent: CN103709164, 2016, B. Location in patent: Paragraph 0034; 0086; 0106
Spectrum DetailBack Directory
[Spectrum Detail]

4,6-DIAMINO-2-MERCAPTOPYRIMIDINE(1004-39-3)MS
4,6-DIAMINO-2-MERCAPTOPYRIMIDINE(1004-39-3)1HNMR
4,6-DIAMINO-2-MERCAPTOPYRIMIDINE(1004-39-3)13CNMR
4,6-DIAMINO-2-MERCAPTOPYRIMIDINE(1004-39-3)IR1
4,6-DIAMINO-2-MERCAPTOPYRIMIDINE(1004-39-3)IR2
4,6-DIAMINO-2-MERCAPTOPYRIMIDINE(1004-39-3)Raman
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

4,6-Diamino-2-mercaptopyrimidine hydrate, 99%, water ca 0.5-1 mol(1004-39-3)
[TCI AMERICA]

4,6-Diamino-2-mercaptopyrimidine,>95.0%(T)(1004-39-3)
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