1,3-Dimethyl-1H-purine-2,6(3H,9H)-dione , 98% , 58-55-9

Synonym(s):
1,3-Dimethylxanthine;2,6-Dihydroxy-1,3-dimethylpurine;3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione;Theophylline

CAS NO.：58-55-9

Empirical Formula: C7H8N4O2

Molecular Weight: 180.16

MDL number: MFCD00079619

EINECS: 200-385-7

PRODUCT Properties

• Melting point: 271-273 °C
• Boiling point: 312.97°C (rough estimate)
• Density: 1.3640 (rough estimate)
• refractive index: 1.6700 (estimate)
• Flash point: 11 °C
• storage temp.: 2-8°C
• solubility: 0.1 M HCl: soluble
• form: powder
• pka: 8.77(at 25℃)
• color: white
• Water Solubility: 8.3 g/L (20 ºC)
• Merck: 14,9285
• BRN: 13463
• BCS Class: 3,1
• Stability: Stable. Incompatible with strong oxidizing agents.
• Cosmetics Ingredients Functions: SKIN CONDITIONING - MISCELLANEOUS
• InChI: 1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
• InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
• SMILES: CN1C(=O)N(C)c2[nH]cnc2C1=O
• LogP: -0.020
• CAS DataBase Reference: 58-55-9(CAS DataBase Reference)
• IARC: 3 (Vol. 51) 1991
• NIST Chemistry Reference: 1,3-Dimethylxanthine(58-55-9)
• EPA Substance Registry System: Theophylline (58-55-9)

Description and Uses

Theophylline is a methylxanthine that acts as a weak bronchodilator. It is useful for chronic therapy and is not helpful in acute exacerbations.
Theophylline is a methylxanthine alkaloid that is a competitive inhibitor of phosphodiesterase (PDE; Ki = 100 μM). It is also a non-selective antagonist of adenosine A receptors (Ki = 14 μM for A1 and A2). Theophylline induces relaxation of feline bronchiole smooth muscle precontracted with acetylcholine (EC40 = 117 μM; EC80 = 208 μM). Formulations containing theophylline have been used in the treatment of asthma and chronic obstructive pulmonary disease (COPD).

Xanthine derivative with diuretic, cardiac stimulant and smooth muscle relaxant activities; isomeric with theobromine. Small amounts occur in tea. Bronchodilator.

Safety

• Symbol(GHS): GHS06
• Signal word: Danger
• Hazard statements: H301
• Precautionary statements: P264-P270-P301+P310-P405-P501
• PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Hazard Codes: Xn,T,F,Xi
• Risk Statements: 22-39/23/24/25-23/24/25-11-36/37/38
• Safety Statements: 7-16-36/37-45-36-26-24/25
• RIDADR: UN 2811 6.1/PG 3
• WGK Germany: 1
• RTECS: XH3850000
• F: 10-23
• TSCA: TSCA listed
• HazardClass: 6.1(b)
• PackingGroup: III
• HS Code: 29395900
• Storage Class: 6.1C - Combustible acute toxic Cat.3; toxic compounds or compounds which causing chronic effects
• Hazard Classifications: Acute Tox. 3 Oral; Repr. 1B
• Hazardous Substances Data: 58-55-9(Hazardous Substances Data)
• Toxicity: LD50 oral in rabbit: 350mg/kg