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Chlorothiazide

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Name

Chlorothiazide

EINECS 200-404-9
CAS No. 58-94-6 Density 2.04g/cm3
PSA 135.45000 LogP 2.56540
Solubility Water Solubility :<0.1 g/100 mL at 19.5 ºC Melting Point 342-343 ºC
Formula C7H6ClN3O4S2 Boiling Point 608.8°Cat760mmHg
Molecular Weight 295.727 Flash Point 322°C
Transport Information N/A Appearance white crystalline powder
Safety 36 Risk Codes 42/43-20/21/22
Molecular Structure Molecular Structure of 58-94-6 (Chlorothiazide) Hazard Symbols
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;

Article Data 25

Chlorothiazide Synthetic route

121-30-2

chloraminophenamide

64-18-6

formic acid

58-94-6

chlorothiazide

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
(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
ConditionsYield
(i), (ii) aq. iPrOH; Multistep reaction;
58-94-6

chlorothiazide

122-51-0

orthoformic acid triethyl ester

1668-62-8

6-chloro-4-ethyl-1,1-dioxo-1,4-dihydro-1λ6-benzo[1,2,4]thiadiazine-7-sulfonic acid amide

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

122-51-0

orthoformic acid triethyl ester

1668-61-7

N-(6-chloro-4-ethyl-1,1-dioxo-1,4-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
ConditionsYield
With sodium hydroxide

Chlorothiazide History

The Research team of Merck Sharp and Dohme Research Laboratories: Karl H. Beyer, Jr., M.D., Ph.D.; James M. Sprague, Ph.D.; John E. Baer, Ph.D.; and Frederick C. Novello, Ph.D. created a new series of medications, the thiazide diuretics, which includes chlorothiazide. They won an Albert Lasker Special Award in 1975 for its creation.

Chlorothiazide 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

 

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