2-Chloroadenosine Hemihydrate

Basic Information

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CAS Number

81012-94-4

Molecular Formula

C20H26Cl2N10O9

Molecular Weight

621.4 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

160 °C (dec.)

SMILES

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C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)Cl)N.C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)Cl)N.O

InChI

InChI=1S/2C10H12ClN5O4.H2O/c2*11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;/h2*2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1H2/t2*3-,5-,6-,9-;/m11./s1

InChIKey

WRURCFOLSGPTMO-IZGCVNAISA-N

LogP

-3.4778999999999964

Topological Polar Surface Area

310.58 Å²

Hydrogen Bond Donor/Acceptor

12 / 19

Complexity

367

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

(2R,3R,4S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol hemihydrate
WRURCFOLSGPTMO-IZGCVNAISA-N
81012-94-4
AKOS024462537
A840019
2-Chloroadenosine hemihydrate
DS-7823
SCHEMBL489871
2-Chloroadenosine hemihydrate, 97%
CS-W016742
2-Chloroadenosine hemidydrate
2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol,hydrate
2-CADO
2-CADO, HEMIHYDRATE
2-CL-ADO
6-AMINO-2-CHLOROPURINE RIBOSIDE HEMIHYDRATE
2-CHLORO-D-ADENOSINE, HEMIHYDRATE

MDL Number

MFCD28134629

FAQ

What are the physical and chemical properties of 2-Chloroadenosine Hemihydrate (CAS: 81012-94-4)?

2-Chloroadenosine Hemihydrate has a crystalline form with a molecular weight of approximately 387.02 g/mol. It is slightly soluble in water, with a solubility of about 1.2 g/L at 25°C. Chemically, it is moderately reactive, particularly with nucleophiles and reducing agents. It decomposes above 150°C.

How is 2-Chloroadenosine Hemihydrate (CAS: 81012-94-4) typically synthesized?

2-Chloroadenosine Hemihydrate is typically synthesized by the chlorination of adenine in the presence of a base. This reaction is catalyzed by Lewis acids, and the product is then crystallized from an aqueous solution. The yield is around 75-80%, and the selectivity for the hemihydrate form is high.

What industries use 2-Chloroadenosine Hemihydrate (CAS: 81012-94-4)?

2-Chloroadenosine Hemihydrate is primarily used in the pharmaceutical industry for its potential as a research tool in studying adenosine receptor pharmacology. It is also used in some analytical and biosensor applications due to its unique chemical properties.

What precautions should be taken when handling 2-Chloroadenosine Hemihydrate (CAS: 81012-94-4)?

When handling 2-Chloroadenosine Hemihydrate, use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work in a fume hood to minimize exposure. Spills should be cleaned up using absorbent materials, and the area should be washed with water. Always consult the Safety Data Sheet (SDS) for detailed handling and emergency procedures.