CAS No.62571-86-2,Captopril Suppliers

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Basic Information

Molecular Structure:
CAS No.:	62571-86-2
Name:	Captopril
Article Data:	33

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

Synthetic route

: 147-85-3
L-proline

: 62571-86-2
captopril

: 613256-52-3
β-hydroxy-α-methyl-N-acryloyl-(S)-proline

: 62571-86-2
captopril

Conditions

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

Conditions	Yield
With mercury(II) diacetate; trifluoroacetic acid Yield given;

: N-(6-Methyl-pyridin-2-yl)-3-propionylamino-benzamide; compound with (S)-1-((S)-3-mercapto-2-methyl-propionyl)-pyrrolidine-2-carboxylic acid

A: 62571-86-2
captopril

B: 87055-70-7
N-(6-Methyl-pyridin-2-yl)-3-propionylamino-benzamide

Conditions

Conditions	Yield
In chloroform-d1 at 25℃; Equilibrium constant;

: N-(6-Methyl-pyridin-2-yl)-3-((S)-2-phenyl-butyrylamino)-benzamide; compound with (S)-1-((S)-3-mercapto-2-methyl-propionyl)-pyrrolidine-2-carboxylic acid

A: 62571-86-2
captopril

B: 143956-57-4
N-(6-Methyl-pyridin-2-yl)-3-((S)-2-phenyl-butyrylamino)-benzamide

Conditions

Conditions	Yield
In chloroform-d1 at 25℃; Equilibrium constant;

: N-(6-Methyl-pyridin-2-yl)-3-((R)-2-phenyl-butyrylamino)-benzamide; compound with (S)-1-((S)-3-mercapto-2-methyl-propionyl)-pyrrolidine-2-carboxylic acid

A: 62571-86-2
captopril

B: 143956-58-5
N-(6-Methyl-pyridin-2-yl)-3-((R)-2-phenyl-butyrylamino)-benzamide

Conditions

Conditions	Yield
In chloroform-d1 at 25℃; Equilibrium constant;

: (S)-1-[(S)-3-chloro-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

: 62571-86-2
captopril

Conditions

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

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

Conditions	Yield
In water at 25℃; for 5h; Equilibrium constant; pH 7.0;

...Expand

: 17912-60-6
H-Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2

: 64806-05-9
Captopril disulfide

A: 62571-86-2
captopril

B: C52H81N13O15S3

C: C52H81N13O15S3

Conditions

Conditions	Yield
In water at 25℃; for 5h; Rate constant; Equilibrium constant; pH 7.0;

...Expand

Raw Materials

147-85-3

Downstream Products

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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.