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| CAS No.: | 58-94-6 |
|---|---|
| Name: | Chlorothiazide |
| Molecular Structure: | |
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| Formula: | C7H6ClN3O4S2 |
| Molecular Weight: | 295.727 |
| Synonyms: | 6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide1,1-dioxide;6-Chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide;6-Chloro-7-sulfamyl-1,2,4-benzothiadiazine 1,1-dioxide;Alurene;Chlorosal;Chlorothiazid;Chlorothiazide;Chlorthiazide;Chlorurit;Chlotride;Clotride;Diuresal;Diuril;Diuril Boluses;Diurilix;Diurite;Diutrid;Flumen;Minzil;NSC 25693;Neo-Dema;Salisan;Salunil;Saluretil;Saluric;Thiazide;Urinex;Warduzide;Yadalan; |
| EINECS: | 200-404-9 |
| Density: | 2.04g/cm3 |
| Melting Point: | 342-343 ºC |
| Boiling Point: | 608.8°Cat760mmHg |
| Flash Point: | 322°C |
| Solubility: | Water Solubility :<0.1 g/100 mL at 19.5 ºC |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
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| Risk Codes: | 42/43-20/21/22 |
| Safety: | 36 |
| PSA: | 135.45000 |
| LogP: | 2.56540 |
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| Conditions | Yield |
|---|---|
| at 90 - 100℃; for 5h; |
- 58-94-6
chlorothiazide
- 58-93-5
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
| Conditions | Yield |
|---|---|
| With potassium borohydride; acetic acid In methanol at -10 - 5℃; for 4h; Reagent/catalyst; Solvent; | 93.9% |
| With hydrogen; platinum(IV) oxide In ethanol |
- 106-31-0
butanoic acid anhydride
- 58-94-6
chlorothiazide
- 94628-06-5
6-chloro-1,1-dioxo-1,2(4)-dihydro-1λ6-benzo[1,2,4]thiadiazine-7-sulfonic acid butyrylamide
| Conditions | Yield |
|---|---|
| In pyridine |
- 58-94-6
chlorothiazide
- 108-24-7
acetic anhydride
- 5059-53-0
6-chloro-1,1-dioxo-1,2(4)-dihydro-1λ6-benzo[1,2,4]thiadiazine-7-sulfonic acid acetylamide
| Conditions | Yield |
|---|---|
| In pyridine |
- 58-94-6
chlorothiazide
- 106-95-6
allyl bromide
- 103564-56-3
4-allyl-6-chloro-1,1-dioxo-1,4-dihydro-1λ6-benzo[1,2,4]thiadiazine-7-sulfonic acid amide
| Conditions | Yield |
|---|---|
| (i) Na, EtOH, (ii) /BRN= 605308/; Multistep reaction; |
- 58-94-6
chlorothiazide
- 122-51-0
orthoformic acid triethyl ester
- 1668-63-9
4-amino-6-chloro-benzene-1,3-disulfonic acid 1-amide 3-ethylamide
| Conditions | Yield |
|---|---|
| (i), (ii) aq. iPrOH; Multistep reaction; |
- 58-94-6
chlorothiazide
- 122-51-0
orthoformic acid triethyl ester
- 92971-42-1
N-(6-chloro-1,1-dioxo-1,2(4)-dihydro-1λ6-benzo[1,2,4]thiadiazine-7-sulfonyl)-formimidic acid ethyl ester
- 58-94-6
chlorothiazide
- 77-78-1
dimethyl sulfate
- 90434-33-6
6-chloro-1,1-dioxo-1,2(4)-dihydro-1λ6-benzo[1,2,4]thiadiazine-7-sulfonic acid methylamide
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
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History
Specification
The Chlorothiazide with the cas number 58-94-6, is also called (1)2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-, 1,1-dioxide; (2)6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide ; (3)6-Chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide; (4) Alurene ; (5) Chlorosal ; (6) Chlorothiazid ; (7) Chlorothiazide ; (8) Chlorothiazidum ; (9) Chlorthiazid ; (10) Chlorthiazide ; (11) Chlorthiazidum ; (12) Chlortiazid ; (13) Chlorurit ; (14) Chlotride ; (15) Clorotiazida ; (16) Clorotiazide ; (17) Clotride ; (18) Diuresal ; (19) Diuril ; (20) Diuril Boluses, Veterinary ; (21) Diurilix ; (22) Diurite ; (23) Diutrid ; (24) Flumen ; (25) Minzil ; (26) Neo-dema ; (27) SK-Chlorothiazide ; (28) Salisan ; (29) Salunil ; (30) Saluretil ; (31) Saluric ; (32) Thiazide ; (33) Urinex ; (34) Warduzide ; (35) Yadalan . It belongs to the following product categories: (1)Heterocycles; (2)Intermediates & Fine Chemicals; (3)Pharmaceuticals; (4)Sulfur & Selenium Compounds and so on.
Propertes of Chlorothiazide: (1)ACD/LogP: -0.18 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.3 ; (4)ACD/LogD (pH 7.4): -1.51 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 14.43 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 7 ; (10)#H bond donors: 3 ; (11)#Freely Rotating Bonds: 1 ; (12)Polar Surface Area: 103.88 Å2 ; (13)Index of Refraction: 1.801 ; (14)Molar Refractivity: 61.83 cm3 ; (15)Molar Volume: 144.4 cm3 ; (16)Polarizability: 24.51 ×10-24cm3 ; (17)Surface Tension: 96.5 dyne/cm ; (18)Density: 2.04 g/cm3 ; (19)Flash Point: 322 °C Enthalpy of Vaporization: 90.44 kJ/mol ; (20)Boiling Point: 608.8 °C at 760 mmHg Vapour Pressure: 9.17E-15 mmHg at 25°C
The Chlorothiazide is off-white solid. Stable. It is stable and incompatible with strong oxidizing agents. It is mainly used for all sorts of edema and hypertension. Diuretic: oral administration or mainline 0.5-1g/times, 1-2 times per day; Depressurization: beginning oral administration 0.5-1g, 2 times per day, and maintain quantity can achieve 2gb/day; Children, younger than 6 months, 30mg/kg/day, 2 times oral; 6 months-2 years old, 0.125-0.375g/day, 2 times; 2-12 years old, 0.375-1g/day, 2 times. The adverse reactions includ as the following：dry mouth, muscle pain, drowsiness, gout, nausea, vomiting, diarrhea, rashes, acute pancreatitis, thrombocytopenia, hyponatremia, low concentration and chlorine alkali hypokalemia disease.
You can still convert the following datas into molecular structure :
1. SMILES: O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)/N=C\N2)N
2. InChI: InChI=1/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
The Chlorothiazide toxic data can be showed in the following sheet.|
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | 1gm/kg (1000mg/kg) | "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973Vol. -, Pg. 77, 1973. | |
| mouse | LD50 | intraperitoneal | 1400mg/kg (1400mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 134, Pg. 273, 1961. |
| mouse | LD50 | intravenous | 940mg/kg (940mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 134, Pg. 273, 1961. |
| mouse | LD50 | oral | 8gm/kg (8000mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 118, Pg. 467, 1959. | |
| rat | LD50 | intraperitoneal | 1386mg/kg (1386mg/kg) | "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973Vol. -, Pg. 77, 1973. | |
| rat | LD50 | intravenous | 200mg/kg (200mg/kg) | Toxicology and Applied Pharmacology. Vol. 1, Pg. 333, 1959. | |
| rat | LD50 | oral | 10gm/kg (10000mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg |