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Butanedioic acid,2,3-dimercapto-, (2R,3S)-rel- (304-55-2)

Identification
Name:Butanedioic acid,2,3-dimercapto-, (2R,3S)-rel-
Synonyms:Butanedioicacid, 2,3-dimercapto-, (R*,S*)-;Succinic acid, 2,3-dimercapto-, meso- (8CI);Chemet;DIM-SA;DMSA;Ro 1-7977;meso-2,3-Dimercaptosuccinicacid;meso-Dimercaptosuccinic acid;
CAS:304-55-2
EINECS: 206-155-2
Molecular Formula: C4H6O4S2
Molecular Weight: 182.21804
InChI: InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)
Molecular Structure: (C4H6O4S2) Butanedioicacid, 2,3-dimercapto-, (R*,S*)-;Succinic acid, 2,3-dimercapto-, meso- (8CI);Chemet;DIM-SA...
Properties
Transport:HAZARD
Melting Point: 196 - 198 C
Density:1.617 g/cm3
Stability:Stable. Combustible. Incompatible with strong oxidizing agents.
Water Solubility:soluble
Solubility:Water soluble
Appearance:white crystalline powder
Specification:

The meso-2,3-Dimercaptosuccinic acid, with its CAS registry number 304-55-2, has the IUPAC name of 2,3-bis(sulfanyl)butanedioic acid. For being a kind of white crystalline powder, it is easily soluble in aqueous alkali, slightly soluble in carbinol while insoluble in water. Besides, it is stable chemically while incompatible with strong oxidizing agents. What's more, its product categories are including Organic acids; Analytical Chemistry; Ligands for Pharmaceutical Research; Radiopharmaceutical Chemistry (Chelating Reagents).

The physical properties of this chemical are as below: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 152.2; (11)Index of Refraction: 1.617; (12)Molar Refractivity: 39.42 cm3; (13)Molar Volume: 112.663 cm3; (14)Polarizability: 15.627×10-24 cm3; (15)Surface Tension: 76.657 dyne/cm; (16)Density: 1.617 g/cm3; (17)Flash Point: 115.622 °C; (18)Enthalpy of Vaporization: 55.654 kJ/mol; (19)Boiling Point: 267.57 °C at 760 mmHg; (20)Vapour Pressure: 0.002 mmHg at 25°C; (21)Exact Mass: 181.97075; (22)MonoIsotopic Mass: 181.97075; (23)Topological Polar Surface Area: 76.6; (24)Heavy Atom Count: 10; (25)Complexity: 139.

When you are dealing with this kind of chemical, you should be cautious. This is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing and then avoid contacting with skin and eyes. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C(C(C(=O)O)S)(C(=O)O)S
(2)InChI: InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)
(3)InChIKey: ACTRVOBWPAIOHC-UHFFFAOYSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 500mg/kg (500mg/kg)   National Technical Information Service. Vol. AD691-490,
mouse LD50 oral > 5011mg/kg (5011mg/kg)   CRC Critical Reviews in Toxicology. Vol. 20, Pg. 83, 1989.
 
mouse LD50 subcutaneous 1725mg/kg (1725mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 131, Pg. 283, 1961.
 
rabbit LDLo intravenous 2700mg/kg (2700mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 131, Pg. 283, 1961.
 

Report:

The meso-2,3-Dimercaptosuccinic acid, with its CAS registry number 304-55-2, has the IUPAC name of 2,3-bis(sulfanyl)butanedioic acid. For being a kind of white crystalline powder, it is easily soluble in aqueous alkali, slightly soluble in carbinol while insoluble in water. Besides, it is stable chemically while incompatible with strong oxidizing agents. What's more, its product categories are including Organic acids; Analytical Chemistry; Ligands for Pharmaceutical Research; Radiopharmaceutical Chemistry (Chelating Reagents).

The physical properties of this chemical are as below: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 152.2; (11)Index of Refraction: 1.617; (12)Molar Refractivity: 39.42 cm3; (13)Molar Volume: 112.663 cm3; (14)Polarizability: 15.627×10-24 cm3; (15)Surface Tension: 76.657 dyne/cm; (16)Density: 1.617 g/cm3; (17)Flash Point: 115.622 °C; (18)Enthalpy of Vaporization: 55.654 kJ/mol; (19)Boiling Point: 267.57 °C at 760 mmHg; (20)Vapour Pressure: 0.002 mmHg at 25°C; (21)Exact Mass: 181.97075; (22)MonoIsotopic Mass: 181.97075; (23)Topological Polar Surface Area: 76.6; (24)Heavy Atom Count: 10; (25)Complexity: 139.

When you are dealing with this kind of chemical, you should be cautious. This is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing and then avoid contacting with skin and eyes. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C(C(C(=O)O)S)(C(=O)O)S
(2)InChI: InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)
(3)InChIKey: ACTRVOBWPAIOHC-UHFFFAOYSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 500mg/kg (500mg/kg)   National Technical Information Service. Vol. AD691-490,
mouse LD50 oral > 5011mg/kg (5011mg/kg)   CRC Critical Reviews in Toxicology. Vol. 20, Pg. 83, 1989.
 
mouse LD50 subcutaneous 1725mg/kg (1725mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 131, Pg. 283, 1961.
 
rabbit LDLo intravenous 2700mg/kg (2700mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 131, Pg. 283, 1961.
 

Storage Temperature: −20°C
Color: White crystals from aqueous methanol
Safety Data