ChemSpider 2D Image | 4-Carbamimidamidobutyl (3R)-1-imino-3-octyl-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate | C21H38N6O2

4-Carbamimidamidobutyl (3R)-1-imino-3-octyl-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

  • Molecular FormulaC21H38N6O2
  • Average mass406.565 Da
  • Monoisotopic mass406.305634 Da
  • ChemSpider ID35516853

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-1-Imino-3-octyl-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate de 4-carbamimidamidobutyle [French] [ACD/IUPAC Name]
4-Carbamimidamidobutyl (3R)-1-imino-3-octyl-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate [ACD/IUPAC Name]
4-Carbamimidamidobutyl-(3R)-1-imino-3-octyl-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-4-carboxylat [German] [ACD/IUPAC Name]
Pyrrolo[1,2-c]pyrimidine-4-carboxylic acid, 1,2,3,5,6,7-hexahydro-1-imino-3-octyl-, 4-[(aminoiminomethyl)amino]butyl ester, (3R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.2±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 112.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 326.9±7.0 cm3

Click to predict properties on the Chemicalize site


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