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Home> Encyclopedia > Hot Product Listed 2   > 21R-Argatroban
121785-71-5 structure

21R-Argatroban

Iupac Name:(2R,4R)-1-[5-(diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CAS No.:121785-71-5
Molecular Weight:508.63
Molecular Formula:C23H36N6O5S (isomer)
Names and Identifiers
Synonyms

(21R)-Argatroban (2R,4R)-1-((S)-5-((diaminomethylene)amino)-2-(((R (2R,4R)-1-((S)-5-((diaminomethylene)amino)-2-(((R)-3-methyl-1,2,3,4-tetrahydroquinoline)-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid (2R,4R)-1-[(2S)-5-[(AMinoiMinoMethyl)aMino]-1-oxo-2-[[[(3R)-1,2,3,4-tetrahydro-3-Methyl-8-quinolinyl]sulfonyl]aMino]pentyl]-4-Methyl-2-piperidinecarboxylic Acid (2R,4R)-1-[(2S)-5-[(diaminomethylidene)amino]-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid (2R,4R)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid (2R,4R)-1-[(2S)-5-guanidino-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-pipecolinic acid (2R,4R)-1-[(2S)-5-guanidino-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid 0DW7MIH1VX 121785-71-5 21R-Argatroban 2-Piperidinecarboxylic acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, (2R-(1(S*(R*)),2alpha,4beta))- 2-Piperidinecarboxylicacid,1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[[(3R)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl]sulfonyl]amino]pentyl]-4-methyl-,(2R,4R)- AC1L49F4 AJ-45662 AKOS030631666 AN-11719 Argatroban BIDD:GT0748 CAS-74863-84-6 CHEMBL59461 CTK4B2741 DB00278 DSSTox_CID_26467 DSSTox_GSID_46467 DSSTox_RID_81640 DTXSID7046467 FT-0662276 LS-114640 MQI-ARG-MCP NCGC00164592-01 NCGC00166413-02 SCHEMBL4375 Tox21_112218 Tox21_112218_1 UNII-0DW7MIH1VX UNII-OCY3U280Y3 component KXNPVXPOPUZYGB-XYVMCAHJSA-N ZINC3807172

Inchi
InChI=1S/C23H36N6O5S/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)(H4,24,25,26)/t14-,15-,17?,18-/m1/s1
InChkey
KXNPVXPOPUZYGB-IXOSTLECSA-N
Canonical Smiles
CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
Isomers Smiles
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=
C2NC[C@@H](C3)C
Properties
Density
1.47
Boiling Point
801.3°Cat760mmHg
Refractive Index
1.674
Flash Point
438.4°C
Solubility
2.21e-01 g/L
HS Code
2935009090
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H319 Causes serious eye irritation

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:508.63g/mol
  • Molecular Formula:C23H36N6O5S
  • Compound Is Canonicalized:True
  • Exact Mass:508.247
  • Monoisotopic Mass:508.247
  • Complexity:887
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:189A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7uABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACxAAAAHgQQSAAADSjB2AQzyYPAAgKo AiXSfHDCABEhAAAIiJ2IRIgKYDLAkbGUYAhklgDYyAeYycAOAAAAgAACAQAAAAEAAAQCAAAAAAAA AA==
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