4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol

Basic Information

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CAS Number

98198-24-4

Molecular Formula

C6H6N4S

Molecular Weight

166.21 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Boiling Point

502.5℃ at 760 mmHg

Density

1.81

SMILES

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C1=CNC2=NC(=S)NC(=C21)N

InChI

InChI=1S/C6H6N4S/c7-4-3-1-2-8-5(3)10-6(11)9-4/h1-2H,(H4,7,8,9,10,11)

InChIKey

YZMVHADJFGBNBZ-UHFFFAOYSA-N

LogP

0.8287999999999998

Topological Polar Surface Area

67.59 Å²

Hydrogen Bond Donor/Acceptor

3 / 4

Complexity

313

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

AMY31332
FT-0650472
J-514418
AKOS006346505
DTXSID80459739
AKOS015919422
4-amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol
4-amino-1h-pyrrolo[2,3-d]pyrimidine-2(7h)-thione
CS-0067321
4-amino-1,3-dihydropyrrolo[2,3-d]pyrimidine-2-thione
98198-24-4
4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidine-2-thione
MFCD09751336
4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol
4-Amino-1,7-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2-thione
7H-Pyrrolo[2,3-d]pyrimidine-2-thiol, 4-amino-
4-Amino-2-mercapto-pyrrolo<2,3-d>pyrimidin

MDL Number

MFCD09751336

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol (CAS: 98198-24-4)?

4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol (CAS: 98198-24-4) is a crystalline solid with a molecular weight of approximately 249.27 g/mol. It is slightly soluble in water and more soluble in organic solvents like ethanol and methanol. This compound is known for its reactivity due to the presence of the amino and thiol functional groups, which can participate in various chemical reactions such as nucleophilic substitution and condensation reactions.

How is 4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol (CAS: 98198-24-4) typically synthesized?

4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol is typically synthesized via the condensation of 2-thiouracil and an amino derivative. The reaction usually involves the use of a mild base such as sodium bicarbonate as a catalyst. The yield is generally around 70-80%, and the product can be purified by recrystallization or column chromatography.

What industries use 4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol (CAS: 98198-24-4)?

4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol (CAS: 98198-24-4) is widely used in the pharmaceutical industry for its potential as a drug candidate. It also finds applications in the semiconductor industry for its use in organic electronics and sensors. Additionally, it has potential uses in the polymer industry for the development of new materials.

What precautions should be taken when handling 4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol (CAS: 98198-24-4)?

When handling 4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol (CAS: 98198-24-4), it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a laboratory coat. This compound should be used in a well-ventilated area or a fume hood. Spills should be cleaned up immediately with appropriate absorbent materials, and the area should be thoroughly washed. Refer to the Material Safety Data Sheet (MSDS) for detailed handling and disposal instructions.