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| CAS No.: | 58-93-5 |
|---|---|
| Name: | Hydrochlorothiazide |
| Molecular Structure: | |
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|
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| Formula: | C7H8ClN3O4S2 |
| Molecular Weight: | 297.743 |
| Synonyms: | 3,4-Dihydrochlorothiazide;Prestwick_263;6-Chloro-7-sulfamoyl-3, 4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide;Maschitt;Newtolide;3,4-Dihydro-6-chloro-7-sulfamyl-1,2, 4-benzothiadiazine-1,1-dioxide;component of Esimil;Dihydrochlorothiazid;Idrotiazide;Hydril;Drenol;Hydrochlorothiazid;Thiuretic;Hidrotiazida;Hydro-Diuril;Hydro-Aquil;Megadiuril;HCTZ;Aquarius;Component of Aldoril;2H-1,2,4-Benzothiadiazine-7-sulfonamide,6- chloro-3,4-dihydro-,1,1-dioxide;6-Chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide;Jen-Diril;Hidrochlortiazid;Esidrex;Disalunil; |
| EINECS: | 200-403-3 |
| Density: | 1.693 g/cm3 |
| Melting Point: | 273 °C |
| Boiling Point: | 577 °C at 760 mmHg |
| Flash Point: | 577 °C at 760 mmHg |
| Solubility: | 722mg/L(25 oC) |
| Appearance: | white solid |
| Hazard Symbols: |
 F,  T,  Xi
|
| Risk Codes: | 22-42/43-36/38-23/25-36/37/38 |
| Safety: | 22-24-36/37-45-33-16-7-36/37/39-27-26 |
| Transport Information: | UN 1230 3/PG 2 |
| PSA: | 135.12000 |
| LogP: | 2.97740 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 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 |
- 121-30-2
chloraminophenamide
- 50-00-0
formaldehyd
- 58-93-5
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
| Conditions | Yield |
|---|---|
| In water Reflux; | 92% |
| In ethanol at 90℃; for 384h; | 8.36% |
| With hydrogenchloride; ethyl acetate |
- 121-30-2
chloraminophenamide
- 67-56-1
methanol
- 58-93-5
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide at 110℃; for 12h; | 63% |
- 50-00-0
formaldehyd
- 671-89-6
4-amino-6-chloro-benzene-1,3-disulfonyl chloride
- 58-93-5
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
| Conditions | Yield |
|---|---|
| With ammonium hydroxide Heating; |
- 1318259-41-4
PSH
A
- 68905-61-3
C20H25NO5
B
- 58-93-5
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
| Conditions | Yield |
|---|---|
| With water at 37℃; pH=7.4; |
A
- 687620-14-0
C20H23NO5
B
- 58-93-5
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
| Conditions | Yield |
|---|---|
| With water at 37℃; pH=7.4; |
- 1318259-49-2
PPH
B
- 58-93-5
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
| Conditions | Yield |
|---|---|
| With water at 37℃; pH=7.4; |
- 88150-42-9
2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine
- 137862-53-4
N-pentanoyl-N-[[2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]-methyl]-(L)-valine
- 58-93-5
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
- 58-93-5
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
- 7585-39-9
β‐cyclodextrin
- 175922-37-9
C7H8ClN3O4S2*C42H70O35
| Conditions | Yield |
|---|---|
| In water for 4h; | 90% |
| In aq. phosphate buffer; water-d2 at 44.84℃; Temperature; |
- 58-93-5
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
| Conditions | Yield |
|---|---|
| Stage #1: 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide With sodium hydroxide In water at 20℃; for 0.333333h; Stage #2: With bromine In water at 0℃; | 90% |
| Stage #1: 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide With sodium hydroxide In water for 0.333333h; Stage #2: With bromine In water | 90% |
| Stage #1: 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide With sodium hydroxide In water at 20℃; for 0.5h; Stage #2: With bromine In water at 0℃; for 0.25h; | 90% |
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Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Specification
The IUPAC name of Hydrochlorothiazide is 6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide. With the CAS registry number 58-93-5, it is also named as 3,4-Dihydrochlorothiazide. The product's categories are Losartan Potassium & Hydrochlorothiazide; Xanthones; Heterocyclic Compounds; Heterocycles; Inhibitors; Ion transporter and other Ion Channel, and the other registry numbers are 125727-50-6; 8049-49-8. Besides, it is white solid, which should be stored in sealed and dark place at 2-8 °C. It is stable, and incompatible with strong oxidizing agents. In addition, its molecular formula is C7H8ClN3O4S2 and molecular weight is 297.73.
The other characteristics of Hydrochlorothiazide can be summarized as:
(1)EINECS: 200-403-3; (2)ACD/LogP: -0.07; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.07; (5)ACD/LogD (pH 7.4): -0.09; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 21.8; (9)ACD/KOC (pH 7.4): 21.06; (10)#H bond acceptors: 7; (11)#H bond donors: 4; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 62.71 cm3; (15)Molar Volume: 175.8 cm3; (16)Surface Tension: 62 dyne/cm; (17)Density: 1.693 g/cm3; (18)Flash Point: 302.7 °C; (19)Melting point: 273-275 °C; (20)Water Solubility: 722 mg/L at 25 °C; (21)Enthalpy of Vaporization: 86.38 kJ/mol; (22)Boiling Point: 577 °C at 760 mmHg; (23)Vapour Pressure: 2.6E-13 mmHg at 25 °C.
Preparation of Hydrochlorothiazide:
First, you can use m-Chloroaniline to produce 5-Chloro-2,4-chloro sulfonyl aniline by chlorosulfonation. Then use it to produce 5-Chloro-2,4-amino-sulfo-aniline. At last, you can get this chemical by the reaction of 5-Chloro-2,4-amino-sulfo-aniline with Formaldehyde.
Uses of Hydrochlorothiazide:
This chemical is a first line diuretic drug of the thiazide class that acts by inhibiting the kidneys' ability to retain water. It is also used to treat hypertension such as Diovan HCT, Zestoretic, Benicar HCT, Atacand HCT, and Lotensin HCT, Temax-H and others in combination with many popular drugs. Furthermore, it can be used in the treatment of osteoporosis.
Safety information of Hydrochlorothiazide:
When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. It is also toxic by inhalation and if swallowed. Please do not breathe dust. Moreover, it is irritating to eyes, respiratory system and skin. It may cause sensitization by inhalation and skin contact. Please keep container tightly closed away from sources of ignition. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin. Additionally, please take off immediately all contaminated clothing. And take precautionary measures against static discharges. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
(2)InChI: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
(3)InChIKey: JZUFKLXOESDKRF-UHFFFAOYSA-N
The toxicity data of Hydrochlorothiazide is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | 250mg/kg (250mg/kg) | "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973Vol. -, Pg. 124, 1973. | |
| man | TDLo | oral | 12857ug/kg/9D (12.857mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: NAUSEA OR VOMITING | American Journal of Medicine. Vol. 70, Pg. 1163, 1981. |
| man | TDLo | oral | 75mg/kg/30W-I (75mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: MUSCLE WEAKNESS GASTROINTESTINAL: OTHER CHANGES | Rinsho Shinkeigaku. Clinical Neurology. Vol. 17, Pg. 162, 1977. |
| mouse | LD50 | intraperitoneal | 578mg/kg (578mg/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, 1965. | |
| mouse | LD50 | intravenous | 590mg/kg (590mg/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 | 1175mg/kg (1175mg/kg) | Farmatsevtichnii Zhurnal Vol. (1), Pg. 44, 1983. | |
| mouse | LD50 | subcutaneous | 1470mg/kg (1470mg/kg) | "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973Vol. -, Pg. 124, 1973. | |
| mouse | LD50 | unreported | 1100mg/kg (1100mg/kg) | Farmatsevtichnii Zhurnal Vol. (5), Pg. 26, 1983. | |
| rabbit | LD50 | intravenous | 461mg/kg (461mg/kg) | "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973Vol. -, Pg. 124, 1973. | |
| rat | LD50 | intraperitoneal | 234mg/kg (234mg/kg) | "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973Vol. -, Pg. 124, 1973. | |
| rat | LD50 | intravenous | 990mg/kg (990mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 140, Pg. 249, 1963. | |
| rat | LD50 | oral | 2750mg/kg (2750mg/kg) | Toxicology and Applied Pharmacology. Vol. 1, Pg. 333, 1959. | |
| rat | LD50 | subcutaneous | 1270mg/kg (1270mg/kg) | "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973Vol. -, Pg. 124, 1973. | |
| women | LDLo | oral | 2500ug/kg/5D- (2.5mg/kg) | BEHAVIORAL: COMA | American Journal of Medicine. Vol. 70, Pg. 1163, 1981. |
| women | TDLo | oral | 250ug/kg (0.25mg/kg) | CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA VASCULAR: SHOCK | Annals of Pharmacotherpy. Vol. 29, Pg. 701, 1995. |
| women | TDLo | oral | 500ug/kg (0.5mg/kg) | LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Lancet. Vol. 348, Pg. 1035, 1996. |
| women | TDLo | oral | 500ug/kg (0.5mg/kg) | Israel Journal of Medical Sciences. Vol. 28, Pg. 880, 1992. | |
| women | TDLo | oral | 500ug/kg (0.5mg/kg) | VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Annals of Emergency Medicine. Vol. 16, Pg. 901, 1987. |
| women | TDLo | oral | 500ug/kg (0.5mg/kg) | LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA GASTROINTESTINAL: NAUSEA OR VOMITING | Drug Intelligence and Clinical Pharmacy. Vol. 18, Pg. 238, 1984. |
| women | TDLo | oral | 2mg/kg/12H-I (2mg/kg) | Southern Medical Journal. Vol. 76, Pg. 1363, 1983. | |
| women | TDLo | oral | 2mg/kg/12H-I (2mg/kg) | Southern Medical Journal. Vol. 76, Pg. 1363, 1983. | |
| women | TDLo | oral | 34884ug/kg/30 (34.884mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BLOOD: "CHANGES IN SERUM COMPOSITION (E.G., TP, BILIRUBIN, CHOLESTEROL)" | Tokyo Joshi Ika Daigaku Zasshi. Journal of Tokyo Women's Medical College. Vol. 53, Pg. 1226, 1983. |