1,3-二甲基黄嘌呤

Description

1,3-Dimethylxanthine · CAS 8061-56-1 · C7H8N4O2. UNII 0I55128JYK. Melting Point: 522 to 525 °F (NTP, 1992); Melting Point: 273; Melting Point: 274 °C.

Identification

CAS Registry Number	8061-56-1
PubChem CID	2153
Molecular formula	C7H8N4O2
IUPAC name	1,3-dimethyl-7H-purine-2,6-dione
UNII (FDA)	0I55128JYK

Computed Descriptors

Molecular Weight	180.16
XLogP3	0
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	180.06472551
Monoisotopic Mass	180.06472551
Topological Polar Surface Area	69.3
Heavy Atom Count	13
Formal Charge	0

Physical & Chemical Properties

Melting Point	522 to 525 °F (NTP, 1992)
Melting Point	273
Melting Point	274 °C
Melting Point	273 °C
Melting Point	270-274 °C
Solubility	1 to 5 mg/mL at 70.7 °F (NTP, 1992)
Solubility	7360
Solubility	In water, 7,360 mg/L at 25 °C
Solubility	7.36 mg/mL at 25 °C
LogP	-0.02

Physical description & handling notes

• Theophylline is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992)
• Solid
• WHITE CRYSTALLINE POWDER.
• White, crystalline alkaloid
• White crystalline powder
• Needles or plates (water +1)

Regulatory Status

Regulatory & Food Contact	CIR / INCI: Cosmetic ingredients (Theophylline) -> CIR (Cosmetic Ingredient Review)
GHS notification summary	0.3% (1 / 308)

GHS Hazard Classification

GHS notification summary	0.3% (1 / 308)
Reported hazard statements	H301 (88%), H302 (11.7%), H360, H402, H361, H362, H370, H372

Documented Uses

• Theophylline is an old drug experiencing a renaissance owing to its beneficial antiinflammatory effects in chronic respiratory diseases, such as asthma and chronic obstructive pulmonary disease. Multiple modes of antiinflammatory action have been reported, including inhibition of the enzymes that degrade cAMP-phosphodiesterase (PDE).
• Bronchodilator Agents; Phosphodiesterase Inhibitors; Purinergic P1 Receptor Antagonists; Vasodilator Agents
• Use (kg; approx.) in Germany (2009): >250
• Consumption (g per capita; approx.) in Germany (2009): 0.00305
• Consumption (g per capita) in the USA (2002): 0.0635
• Use (kg; approx.) in Germany (2009): >50000

Synonyms

theophylline; 58-55-9; 1,3-Dimethylxanthine; Elixophyllin; Theophyllin; Theolair; Nuelin; Theophylline anhydrous; Elixophylline; Lanophyllin; Pseudotheophylline; Respbid; Solosin; Theocin; Theo-dur; Liquophylline

Frequently Asked Questions

What are the CAS number and molecular formula of 1,3-Dimethylxanthine?

CAS 8061-56-1; molecular formula C7H8N4O2; molecular weight — g/mol.

What other names is 1,3-Dimethylxanthine known by?

theophylline, 58-55-9, 1,3-Dimethylxanthine, Elixophyllin, Theophyllin, Theolair.

What is the regulatory status of 1,3-Dimethylxanthine?

Documented regulatory listings: CIR / INCI: Cosmetic ingredients (Theophylline) -> CIR (Cosmetic Ingredient Review).

Is 1,3-Dimethylxanthine classified as hazardous?

0.3% of GHS notifications report no hazard classification (1 of 308).

What are the key physical properties of 1,3-Dimethylxanthine?

Melting Point: 522 to 525 °F (NTP, 1992); Melting Point: 273; Melting Point: 274 °C; Melting Point: 273 °C.

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.