58-55-9
Product Name:
Theophylline
Formula:
C7H8N4O2
Synonyms:
1,3-Dimethylxanthine;2,6-Dihydroxy-1,3-dimethylpurine;3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione;Theophylline
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Theophylline is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992) |
|---|---|
| Color/Form | White, crystalline alkaloid |
| Odor | Odorless |
| Taste | Bitter |
| Melting Point | 522 to 525 °F (NTP, 1992) |
| Solubility | >27 [ug/mL] (The mean of the results at pH 7.4) |
| Density | g/cm³ |
| Vapor Pressure | negligible |
| LogP | -0.02 |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrogen oxides/. |
| pH | A saturated solution in water is faintly acid. |
| Caco2 Permeability | -4.35 |
| Dissociation Constants | 8.81 |
| Collision Cross Section | 137.6 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Kovats Retention Index | 1900 1917 1917 1917 1904 1909 1923 1962 1947 1990 1948.2 1935 1962.7 1900 1921 1917 1917 |
| Other Experimental Properties | Thin monoclinic tablets from water, mp 270-274 °C. Bitter taste. pKa (25 °C): 8.77; pKb: 13.5, 11.5. One g dissolves in 120 mL water, 80 ml alcohol, about 110 mL chloroform. Sol in hot water, in alkali hydroxides, ammonia; dilute hydrochloric acid or nitric acid. UV max (0.1N NaOH): 274 nm /Theophylline monohydrate/ |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H301:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P405:Store locked up. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 180.16 g/mol |
|---|---|
| XLogP3 | 0 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 180.06472551 g/mol |
| Monoisotopic Mass | 180.06472551 g/mol |
| Topological Polar Surface Area | 69.3 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 267 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Theophylline is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992)