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| CAS No.: | 62571-86-2 |
|---|---|
| Name: | Captopril |
| Molecular Structure: | |
|
|
|
| Formula: | C9H15NO3S |
| Molecular Weight: | 217.289 |
| Synonyms: | acepress;Captopril;dilabar;lopril;acediur;sa333;cesplon;acepril;aceplus;capoten; |
| EINECS: | 263-607-1 |
| Density: | 1.272 g/cm3 |
| Melting Point: | 104-108 °C(lit.) |
| Boiling Point: | 427 °C at 760 mmHg |
| Flash Point: | 212.1 °C |
| Solubility: | soluble in water |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 43-63-36/37/38-40 |
| Safety: | 36/37-37/39-26-36-22 |
| PSA: | 96.41000 |
| LogP: | 0.56580 |
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β-hydroxy-α-methyl-N-acryloyl-(S)-proline
- 62571-86-2
captopril
| Conditions | Yield |
|---|---|
| Stage #1: β-hydroxy-α-methyl-N-acryloyl-(S)-proline With thionyl chloride In tetrahydrofuran at 20℃; for 5h; Stage #2: With ammonium sulfide In tetrahydrofuran at 0 - 20℃; for 3.5h; | 87% |
- 114857-98-6
(S)-1-((S)-3-tert-Butylsulfanyl-2-methyl-propionyl)-pyrrolidine-2-carboxylic acid tert-butyl ester
- 62571-86-2
captopril
| Conditions | Yield |
|---|---|
| With mercury(II) diacetate; trifluoroacetic acid Yield given; |
| Conditions | Yield |
|---|---|
| In chloroform-d1 at 25℃; Equilibrium constant; |
| Conditions | Yield |
|---|---|
| In chloroform-d1 at 25℃; Equilibrium constant; |
| Conditions | Yield |
|---|---|
| In chloroform-d1 at 25℃; Equilibrium constant; |
- 62571-86-2
captopril
| Conditions | Yield |
|---|---|
| With ammonium sulfide In methanol for 24h; Heating; | 1.86 g |
| With sodium hydrogen sulfide In water; toluene at 125℃; under 10343.2 Torr; for 0.5h; Temperature; Time; Inert atmosphere; Flow reactor; |
- 80629-35-2
1-(3-bromo-2S-methylpropionyl)-pyrrolidine-2S-carboxylic acid
- 62571-86-2
captopril
| Conditions | Yield |
|---|---|
| With ammonium sulfide In methanol for 24h; Heating; | 1.95 g |
- 17912-60-6
H-Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2
- 64806-05-9
Captopril disulfide
A
- 50-56-6
oxytocin
B
- 62571-86-2
captopril
| Conditions | Yield |
|---|---|
| In water at 25℃; for 5h; Equilibrium constant; pH 7.0; |
- 17912-60-6
H-Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2
- 64806-05-9
Captopril disulfide
A
- 62571-86-2
captopril
| Conditions | Yield |
|---|---|
| In water at 25℃; for 5h; Rate constant; Equilibrium constant; pH 7.0; |
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History
Captopril was developed in 1975 by three researchers at the U.S. drug company Squibb (now Bristol-Myers Squibb): Miguel Ondetti, Bernard Rubin and David Cushman. Squibb filed for U.S. patent protection on the drug in February 1976 and U.S. Patent 4,046,889 was granted in September 1977. Captopril gained FDA approval on April 6, 1981. The drug went generic in the U.S. in February 1996 as a result of the end of market exclusivity for Bristol-Myers Squibb.
Standards and Recommendations
Specification
Captopril, with the CAS NO. 62571-86-2, is also can be called (2S)-1-(3-Mercapto-2-methylpropionyl)-L-proline;
(S)-1-(3-Mercapto-2-methyl-1-oxopropyl)-L-proline; 1-((2S)-3-Mercapto-2-methylpropionyl)-L-proline; 1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline (S,S); 3-Mercapto-2-methylpropionyl-proline; Alopresin; Asisten; Captoprilum; Cesplon; D-3-Mercapto-2-methylpropanoyl-L-proline; D-3-Mercapto-2-methylpropionylproline; Garranil; Lopirin; Tensoprel; UNII-9G64RSX1XD. Captopril is white crystalline powder. It has also been investigated for use in the treatment of cancer.
Physical properties about Captopril are: (1)ACD/LogP: 0.185; (2)ACD/LogD (pH 5.5): -1.64; (3)ACD/LogD (pH 7.4): -3.25; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.552; (12)Molar Refractivity: 54.488 cm3; (13)Molar Volume: 170.339 cm3; (14)Polarizability: 21.601 10-24cm3; (15)Surface Tension: 55.7949981689453 dyne/cm; (16)Density: 1.276 g/cm3; (17)Flash Point: 222.132 °C; (18)Enthalpy of Vaporization: 76.89 kJ/mol; (19)Boiling Point: 443.684 °C at 760 mmHg
When you are using Captopril, please be cautious about it as the following:
1. Wear suitable protective clothing and gloves;
2. Wear suitable gloves and eye/face protection;
3. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
4. Wear suitable protective clothing;
5. Do not breathe dust;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1;
(2)InChIKey=FAKRSMQSSFJEIM-RQJHMYQMSA-N;
(3)SmilesN1([C@@H](CCC1)C(O)=O)C([C@@H](CS)C)=O
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD | oral | > 600mg/kg (600mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING | "Captopril and Hypertension, Collection of Papers presented at a Symposium, Princeton, N.J., 1979?," Case, David B., et al. eds., New York, Plenum Publishing, 1980Vol. -, Pg. 137, 1980. |
| man | LDLo | oral | 2500ug/kg/3D- (2.5mg/kg) | KIDNEY, URETER, AND BLADDER: OTHER CHANGES KIDNEY, URETER, AND BLADDER: URINE VOLUME DECREASED | Postgraduate Medical Journal. Vol. 60, Pg. 561, 1984. |
| man | LDLo | oral | 2680ug/kg/5D- (2.68mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Southern Medical Journal. Vol. 86, Pg. 1269, 1993. |
| man | LDLo | oral | 16mg/kg (16mg/kg) | Journal of Toxicology, Clinical Toxicology. Vol. 28, Pg. 379, 1990. | |
| man | TDLo | oral | 2679ug/kg/5D- (2.679mg/kg) | KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" | Israel Journal of Medical Sciences. Vol. 21, Pg. 892, 1985. |
| man | TDLo | oral | 4mg/kg/8D-I (4mg/kg) | BEHAVIORAL: TOXIC PSYCHOSIS | American Journal of Psychiatry. Vol. 142, Pg. 270, 1985. |
| man | TDLo | oral | 7143ug/kg/2D- (7.143mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | British Medical Journal. Vol. 294, Pg. 91, 1987. |
| man | TDLo | oral | 12500ug/kg/25 (12.5mg/kg) | BLOOD: OTHER HEMOLYSIS WITH OR WITHOUT ANEMIA | Canadian Medical Association Journal. Vol. 129, Pg. 525, 1983. |
| man | TDLo | oral | 87mg/kg/18W-I (87mg/kg) | KIDNEY, URETER, AND BLADDER: HEMATURIA KIDNEY, URETER, AND BLADDER: PROTEINURIS KIDNEY, URETER, AND BLADDER: CHANGES PRIMARILY IN GLOMERULI | Annals of Internal Medicine. Vol. 112, Pg. 550, 1990. |
| man | TDLo | oral | 239mg/kg/6W-I (239mg/kg) | KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" SENSE ORGANS AND SPECIAL SENSES: CHANGE IN FUNCTION: TASTE BLOOD: NORMOCYTIC ANEMIA | American Journal of Medicine. Vol. 71, Pg. 493, 1981. |
| monkey | LD | oral | > 1500mg/kg (1500mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING | "Captopril and Hypertension, Collection of Papers presented at a Symposium, Princeton, N.J., 1979?," Case, David B., et al. eds., New York, Plenum Publishing, 1980Vol. -, Pg. 137, 1980. |
| mouse | LD50 | intravenous | 663mg/kg (663mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 297, 1983. | |
| mouse | LD50 | oral | 2500mg/kg (2500mg/kg) | Pharmaceutical Chemistry Journal Vol. 22, Pg. 212, 1988. | |
| mouse | LD50 | subcutaneous | > 2400mg/kg (2400mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 2439, 1982. | |
| rat | LD50 | intravenous | 554mg/kg (554mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 297, 1983. | |
| rat | LD50 | oral | 4245mg/kg (4245mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 297, 1983. | |
| rat | LD50 | subcutaneous | > 600mg/kg (600mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 2439, 1982. | |
| women | LDLo | oral | 1500ug/kg/7W (1.5mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION | Annals of Internal Medicine. Vol. 94, Pg. 58, 1981. |
| women | TDLo | oral | 10mg/kg (10mg/kg) | VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Annals of Emergency Medicine. Vol. 20, Pg. 1125, 1991. |
| women | TDLo | oral | 10mg/kg/10D-I (10mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | British Medical Journal. Vol. 294, Pg. 91, 1987. |
| women | TDLo | oral | 14mg/kg/2W-I (14mg/kg) | Annals of Internal Medicine. Vol. 104, Pg. 126, 1986. | |
| women | TDLo | oral | 14mg/kg/2W-I (14mg/kg) | KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" | Annals of Internal Medicine. Vol. 104, Pg. 126, 1986. |