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Basic Information
CAS No.: 141396-28-3
Name: Argatroban
Molecular Structure:
Molecular Structure of 141396-28-3 (Argatroban)
Formula: C23H36N6O5S.H2O
Molecular Weight: 526.65
Synonyms: 2-Piperidinecarboxylicacid,1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-,monohydrate, (2R,4R)- (9CI);2-Piperidinecarboxylic acid,1-[5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-,monohydrate, [2R-[1(2S*),2a,4b]]-[partial]-;2-Piperidinecarboxylicacid,1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-,hydrate (1:1), (2R,4R)-;
Density: 0.81
Melting Point: -41.5 °C
Boiling Point: 801.3 °C at 760 mmHg
Flash Point: 438.4 °C
Hazard Symbols: Xi
Risk Codes: R36; R10
PSA: 195.32000
LogP: 3.58680
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    Argatroban CAS No.: 141396-28-3 Name: Argatroban monohydrate Formula: C23H36N6O5S.H2O Molecular Weight: 526.65 Synonyms: 2-Piperidinecarboxylicacid,1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)

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Chemistry

Molecule structure of Argatroban (CAS NO.141396-28-3):

IUPAC Name: (2R,4R)-1-[5-(Diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid hydrate 
Molecular Weight: 526.64942 g/mol
Molecular Formula: C23H38N6O6S 
Density: 1.47 g/cm3
Boiling Point: 801.3 °C at 760 mmHg
Flash Point: 438.4 °C
Index of Refraction: 1.674
Molar Refractivity: 129.78 cm3
Molar Volume: 345.7 cm3
Surface Tension: 61.6 dyne/cm  
Enthalpy of Vaporization: 122.18 kJ/mol 
Vapour Pressure: 4.23E-27 mmHg at 25 °C
H-Bond Donor: 6
H-Bond Acceptor: 11
Rotatable Bond Count: 9
Tautomer Count: 2
Exact Mass: 526.257354
MonoIsotopic Mass: 526.257354
Topological Polar Surface Area: 181
Heavy Atom Count: 36
Canonical SMILES: CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C.O
Isomeric SMILES: C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)2=CC=CC3=C2NCC
(C3)C.O
InChI: InChI=1S/C23H36N6O5S.H2O/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19;/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)4,24,25,26);1H2/t14-,15,17,18-;/m1./s1
InChIKey: AIEZTKLTLCMZIA-LINCPPCXSA-N
Classification Code of Argatroban (CAS NO.141396-28-3): Anticoagulant; Drug / Therapeutic Agent; Reproductive Effect

Toxicity Data With Reference

 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 475mg/kg (475mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BLOOD: NORMOCYTIC ANEMIA		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 14(Suppl,
mouse LD50 intravenous > 81mg/kg (81mg/kg) BLOOD: HEMORRHAGE Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 14(Suppl,
mouse LD50 oral > 15gm/kg (15000mg/kg) BLOOD: HEMORRHAGE

BLOOD: NORMOCYTIC ANEMIA		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 14(Suppl,
mouse LD50 subcutaneous 3750mg/kg (3750mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BLOOD: NORMOCYTIC ANEMIA

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 14(Suppl,
rat LD50 intraperitoneal 320mg/kg (320mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BLOOD: NORMOCYTIC ANEMIA		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 14(Suppl,
rat LD50 intravenous > 81mg/kg (81mg/kg) BLOOD: HEMORRHAGE Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 14(Suppl,
rat LD50 oral > 15gm/kg (15000mg/kg) BLOOD: HEMORRHAGE

BLOOD: NORMOCYTIC ANEMIA		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 14(Suppl,
rat LD50 subcutaneous 620mg/kg (620mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BLOOD: NORMOCYTIC ANEMIA

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"		 Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 14(Suppl,

Specification

 Argatroban (CAS NO.141396-28-3) is also named as (2R,4R)-4-Methyl-1-(N(sup 2)-((1,2,3,4-tetrahydro-3-methyl-8-quinolyl)sulfonyl)-L-arginyl)pipecolic acid, monohydrate ; 2-Piperidinecarboxylic acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, monohydrate ; Argatroban ; DK-7419 ; GN1600 ; MCI-9038 ; MD-805 ; UNII-IY90U61Z3S .