N-(7H-Purin-6-yl)benzamide

Basic Information

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CAS Number

4005-49-6

Molecular Formula

C12H9N5O

Molecular Weight

239.24 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Powder

Melting Point

239.0 to 245.0 deg-C

Boiling Point

443.7°C at 760 mmHg

Density

1.491

Flash Point

222.2 °C

Refractive Index

1.76

SMILES

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C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2NC=N3

InChI

InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)

InChIKey

QQJXZVKXNSFHRI-UHFFFAOYSA-N

LogP

1.6051999999999995

Topological Polar Surface Area

83.56 Å²

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

305

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H317 May cause an allergic skin reaction
Sensitization, Skin

Synonyms & References

English

AKOS005257638
N6-benzoyl adenine
6-Benzamidopurine
Adenine, N-benzoyl-
CHEMBL525721
AC-32453
N4-Benzoyladenine
Benzamide, N-1H-purin-6-yl-
N-6-Benzoyladenine
SR-01000314702-1
CS-W014659
6-Benzoylaminopurine
6-(N-benzoylamino)purine, 2
NSC 98641
6-(BENZOYLAMINO)PURINE
NCIOpen2_006654
N-(9H-Purin-6-yl)benzamide #
NCGC00168548-01
MFCD00037927
Oprea1_166069
BDBM85771
N6 -benzoylaminopurine
AMY3399
SY040636
4005-49-6
SCHEMBL23123
O11997
n-benzoyladenine
NSC-98641
Z-NHNH2HCL
NCGC00168548-02

MDL Number

MFCD00037927

Customs Code

2933990090

FAQ

What are the physical and chemical properties of N-(7H-Purin-6-yl)benzamide (CAS: 4005-49-6)?

N-(7H-Purin-6-yl)benzamide (CAS: 4005-49-6) is a white crystalline solid with a molecular weight of approximately 246.23 g/mol. It is slightly soluble in water and ethanol but more soluble in organic solvents like dichloromethane. Chemically, it is stable under normal conditions but reacts with acids to form a free base. It is often used in pharmaceutical applications due to its stability and reactivity.

How is N-(7H-Purin-6-yl)benzamide (CAS: 4005-49-6) typically synthesized?

N-(7H-Purin-6-yl)benzamide (CAS: 4005-49-6) can be synthesized by reacting 6-aminopurine with benzoyl chloride in the presence of a base like triethylamine. The reaction is typically carried out in anhydrous dichloromethane under room temperature conditions. The yield is around 70-80%, and the product is isolated by recrystallization from ethanol.

What industries use N-(7H-Purin-6-yl)benzamide (CAS: 4005-49-6)?

N-(7H-Purin-6-yl)benzamide (CAS: 4005-49-6) is primarily used in the pharmaceutical industry for its potential as an antiviral and antifungal agent. It is also utilized in the synthesis of other purine derivatives and in research applications for its structural similarity to purine bases.

What precautions should be taken when handling N-(7H-Purin-6-yl)benzamide (CAS: 4005-49-6)?

When handling N-(7H-Purin-6-yl)benzamide (CAS: 4005-49-6), it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to minimize inhalation risks. Spills should be cleaned up immediately using appropriate absorbents, and the area should be thoroughly washed down with water. Refer to the Safety Data Sheet (SDS) for detailed safety and handling instructions.