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58-55-9

58-55-9 structural image
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)

RELATED SUPPLIERS

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Clickchem Research LLP

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product:58-55-9 90 % Above
All suppliers(9)