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Theophylline

CAS 58-55-9C7H8N4O2MW 180.16

Theophylline (CAS 58-55-9) — formula C7H8N4O2, molecular weight 180.16; category organic chemicals.

Product Overview

CAS Number58-55-9
Molecular FormulaC7H8N4O2
Molecular Weight180.16
Melting Point522 to 525 °F (NTP, 1992)
LogP-0.02
ApplicationsTransformation products, Tonic
CategoryOrganic Chemicals

Applications

Documented applications: Transformation products, Tonic.

Technical Profile

What this product is

Theophylline is a carbon-based organic compound with CAS registry number 58-55-9 and molecular formula C7H8N4O2 (molecular weight 180.16), belonging to the organic chemicals segment of chemical raw materials.

Identification

CAS number: 58-55-9

Its molecular formula C7H8N4O2 comprises 7 C, 8 H, 4 N, 2 O atoms.

Also known as: Theophylline · 茶碱

Category: organic chemicals

Frequently Asked Questions

What is the CAS number of Theophylline?

The CAS registry number of Theophylline is 58-55-9.

What is the molecular formula and molecular weight of Theophylline?

Molecular formula C7H8N4O2, molecular weight 180.16.

What other names is Theophylline known by?

It is also registered under: Theophylline, 茶碱.

What are the documented applications of Theophylline?

Recorded applications: Transformation products, Tonic.

Which category does Theophylline belong to?

Category: Organic Chemicals.

PubChem Public Data

Independent reference data for Theophylline (CAS 58-55-9), compiled from public chemistry databases.

Registry identifiers across databases

CAS Registry Number58-55-9
PubChem CID2153
Molecular formulaC7H8N4O2
IUPAC name1,3-dimethyl-7H-purine-2,6-dione
UNII (FDA)0I55128JYK

Computed descriptors

Molecular Weight180.16
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass180.06472551
Monoisotopic Mass180.06472551
Topological Polar Surface Area69.3
Heavy Atom Count13

Physicochemical values on record

Melting Point522 to 525 °F (NTP, 1992)
Melting Point273
Melting Point274 °C
Melting Point273 °C
Melting Point270-274 °C
Solubility1 to 5 mg/mL at 70.7 °F (NTP, 1992)
Solubility7360
SolubilityIn water, 7,360 mg/L at 25 °C
Solubility7.36 mg/mL at 25 °C
LogP-0.02

Documented uses on record

    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

    Synonyms and trade names

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

    Regulatory listings held on file

    Regulatory & Food ContactCIR / INCI: Cosmetic ingredients (Theophylline) -> CIR (Cosmetic Ingredient Review)
    GHS notification summary0.3% (1 / 308)

    GHS hazard classification

    GHS notification summary0.3% (1 / 308)
    Reported hazard statementsH301 (88%), H302 (11.7%), H360, H402, H361, H362, H370, H372

    H360D: May damage the unborn child [Danger Reproductive toxicity]

    P203, P280, P318, P405, and P501 (click each P-code to see the statement)

    What the public record says

    Theophylline · CAS 58-55-9 · C7H8N4O2. UNII 0I55128JYK. Melting Point: 522 to 525 °F (NTP, 1992); Melting Point: 273; Melting Point: 274 °C.

    Physical description and handling notes

    Source: PubChem / Wikidata; the batch COA governs where values differ.

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