6-巯基嘌呤一水合物

Description

6-mercaptopurine monohydrate · CAS 6112-76-1 · C5H4N4S. UNII PKK6MUZ20G. Melting Point: 313; Melting Point: 308 °C (decomposes); Melting Point: 313 °C.

Identification

CAS Registry Number	6112-76-1
PubChem CID	667490
Molecular formula	C5H4N4S
IUPAC name	3,7-dihydropurine-6-thione
UNII (FDA)	PKK6MUZ20G

Computed Descriptors

Molecular Weight	152.18
XLogP3	0
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	152.01566732
Monoisotopic Mass	152.01566732
Topological Polar Surface Area	85.2
Heavy Atom Count	10
Formal Charge	0

Physical & Chemical Properties

Melting Point	313
Melting Point	308 °C (decomposes)
Melting Point	313 °C
Solubility	68500
Solubility	In water, 6848 mg/L at 30 °C
Solubility	7.35e-01 g/L
LogP	0.01
LogP	-0.4

Physical description & handling notes

• Solid
• Yellow crystalline powder
• Yellow prisms from water (+1 water)
• Dark yellow /Mercaptopurine hydrate/
• Nearly odorless
• Insoluble in water

GHS Hazard Classification

Reported hazard statements	H301 (87.5%), H302 (10.4%), H361 (12.5%), H340, H360, H370, H372, H315

Documented Uses

• MEDICATION (VET): Rarely used in veterinary medicine. Veterinary uses of mercaptopurine have included adjunctive therapy of lymphosarcoma, acute leukemias, and severe rheumatoid arthritis. It may have potential benefit in treating other autoimmune conditions (eg, unresponsive ulcerative colitis) as well.
• Antimetabolites; Antimetabolites, Antineoplastic; Immunosuppressive Agents; Nucleic Acid Synthesis Inhibitors
• In the original and most simple synthesis, hypoxanthine is heated with an excess of phosphorous pentasulfide for several hours at 200 °C in, e.g., tetralin as the solvent.
• Preparation from 7-aminothiazolo[5,4-d]pyrimidine: G. H. Hitchings, G. B. Elion, United States of America patent 2721866 (1955 to Burroughs Wellcome).
• 6-Chloropurine + sodium thiocyanate (dehydrochlorination) thiocyanate hydrolysis
• For remission induction and maintenance therapy of acute lymphatic leukemia.

Synonyms

6-Mercaptopurine; mercaptopurine; 50-44-2; Mercapurin; 6-Thiopurine; 6-Thioxopurine; 9H-Purine-6-thiol; 6-Mercaptopurin; Puri-Nethol; 6-Thiohypoxanthine; 1,9-dihydro-6H-purine-6-thione; Mercaptopurin; 3,7-dihydropurine-6-thione; Hypoxanthine, thio-; 1,7-Dihydro-6H-purine-6-thione; Mercaptopurina

Frequently Asked Questions

What are the CAS number and molecular formula of 6-mercaptopurine monohydrate?

CAS 6112-76-1; molecular formula C5H4N4S; molecular weight — g/mol.

What other names is 6-mercaptopurine monohydrate known by?

6-Mercaptopurine, mercaptopurine, 50-44-2, Mercapurin, 6-Thiopurine, 6-Thioxopurine.

Is 6-mercaptopurine monohydrate classified as hazardous?

Hazard statements reported: H301, H302, H361, H340, H360.

What are the key physical properties of 6-mercaptopurine monohydrate?

Melting Point: 313; Melting Point: 308 °C (decomposes); Melting Point: 313 °C; Solubility: 68500.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.