ChemSpider 2D Image | (21R)-argatroban anhydrous | C23H36N6O5S

(21R)-argatroban anhydrous

  • Molecular FormulaC23H36N6O5S
  • Average mass508.634 Da
  • Monoisotopic mass508.246796 Da
  • ChemSpider ID134807

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(21R)-argatroban anhydrous
(2R,4R)-1-[N5-(Diaminomethylen)-N2-{[(3R)-3-methyl-1,2,3,4-tetrahydro-8-chinolinyl]sulfonyl}-L-ornithyl]-4-methyl-2-piperidincarbonsäure [German] [ACD/IUPAC Name]
(2R,4R)-1-[N5-(Diaminomethylene)-N2-{[(3R)-3-methyl-1,2,3,4-tetrahydro-8-quinolinyl]sulfonyl}-L-ornithyl]-4-methyl-2-piperidinecarboxylic acid [ACD/IUPAC Name]
(2R,4R)-1-[N5-(Diaminomethylene)-N2-{[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-ornithyl]-4-methylpiperidine-2-carboxylic acid
(2R,4R)-1-[N5-(diaminomethylidene)-N2-{[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-ornithyl]-4-methylpiperidine-2-carboxylic acid
2-Piperidinecarboxylic acid, 1-[(2S)-5-[(diaminomethylene)amino]-1-oxo-2-[[[(3R)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl]sulfonyl]amino]pentyl]-4-methyl-, (2R,4R)- [ACD/Index Name]
74863-84-6 [RN]
Acide (2R,4R)-1-[N5-(diaminométhylène)-N2-{[(3R)-3-méthyl-1,2,3,4-tétrahydro-8-quinoléinyl]sulfonyl}-L-ornithyl]-4-méthyl-2-pipéridinecarboxylique [French] [ACD/IUPAC Name]
(21R)-argatroban
(2R,4R)-1-((S)-5-((diaminomethylene)amino)-2-(((R)-3-methyl-1,2,3,4-tetrahydroquinoline)-8-sulfonamido)pentanoyl)-4-methylpiperidine-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0DW7MIH1VX [DBID]
DK-7419 [DBID]
MCI-9038 [DBID]
MD-805 [DBID]
UNII:0DW7MIH1VX [DBID]
UNII-0DW7MIH1VX [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 801.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.2±3.0 kJ/mol
Flash Point: 438.4±37.1 °C
Index of Refraction: 1.674
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.56
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 345.7±7.0 cm3

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