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| CAS No.: | 13055-82-8 |
|---|---|
| Name: | 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride |
| Molecular Structure: | |
|
|
|
| Formula: | C18H23 N5 O5 . Cl H |
| Molecular Weight: | 425.92 |
| Synonyms: | 1H-Purine-2,6-dione,7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-3,7-dihydro-1,3-dimethyl-,monohydrochloride (9CI); Theophylline, 7-[3-[(b,3,5-trihydroxyphenethyl)amino]propyl]-, hydrochloride(7CI); Theophylline, 7-[3-[(b,3,5-trihydroxyphenethyl)amino]propyl]-, monohydrochloride (8CI);Asmaterolo; Bronchodil; Bronchospasmin; D 1959 HCl; Reproterol hydrochloride; W2946M |
| EINECS: | 235-942-3 |
| Density: | 1.47g/cm3 |
| Melting Point: | 249-250° |
| Boiling Point: | 723.4°Cat760mmHg |
| Flash Point: | 391.3°C |
| Safety: | Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits very toxic fumes of HCl and NOx. See also THEOPHYLLINE. |
| PSA: | 134.54000 |
| LogP: | 0.75110 |
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Chemistry
Product Name: Reproterol hydrochloride (CAS NO.13055-82-8)
Molecular Formula: C18H24ClN5O5
Molecular Weight: 425.86666g/mol
Mol File: 13055-82-8.mol
Einecs: 235-942-3
Boiling point: 723.4 °C at 760 mmHg
Flash Point: 391.3 °C
Enthalpy of Vaporization: 110.9 kJ/mol
Vapour Pressure: 5.82E-22 mmHg at 25°C
H-Bond Donor: 5
H-Bond Acceptor: 7
IUPAC Name: 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,
3-dimethylpurine-2,6-dione hydrochloride
Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O.Cl
InChI: InChI=1S/C18H23N5O5.ClH/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-
4-19-9-14(26)11-6-12(24)8-13(25)7-11;/h6-8,10,14,19,24-26H,3-5,9H2,
1-2H3;1H
InChIKey: XSFWDHONRBZVEJ-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | 160mg/kg (160mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: COMA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 45, 1977. |
| dog | LD50 | oral | 400mg/kg (400mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: COMA GASTROINTESTINAL: NAUSEA OR VOMITING | Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 45, 1977. |
| mouse | LD50 | intravenous | 148mg/kg (148mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA | Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 45, 1977. |
| mouse | LD50 | oral | > 10gm/kg (10000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA | Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 45, 1977. |
| rat | LD50 | intravenous | 142mg/kg (142mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA | Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 45, 1977. |
| rat | LD50 | oral | > 10gm/kg (10000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA | Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 45, 1977. |
Safety Profile
Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits very toxic fumes of HCl and NOx. See also THEOPHYLLINE.
Specification
Reproterol hydrochloride ,its CAS NO. is 13055-82-8,the synonyms is 7-[3-[[2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride ; Reproterol hydrochloride ; 7-[3-[[2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl]-amino]propyl]-3,7-dihydro-1,3-dimethyl-1H-purin-2,6-dionmonohydrochlorid ; 7-[3-[[2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione·hydrochloride .