ChemSpider 2D Image | 2-(3-Bromophenoxy)-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-piperidinyl]hexyl}benzoic acid | C29H34BrN3O5

2-(3-Bromophenoxy)-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-piperidinyl]hexyl}benzoic acid

  • Molecular FormulaC29H34BrN3O5
  • Average mass584.501 Da
  • Monoisotopic mass583.168152 Da
  • ChemSpider ID28664808

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-(3-Bromophenoxy)-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-piperidinyl]hexyl}benzoic acid [ACD/IUPAC Name]
2-(3-Bromphenoxy)-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-piperidinyl]hexyl}benzoesäure [German] [ACD/IUPAC Name]
Acide 2-(3-bromophénoxy)-4-{(1R)-1-[(3S)-3-(5-méthyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-pipéridinyl]hexyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(3-bromophenoxy)-4-[(1R)-1-[(3S)-3-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-1-piperidinyl]hexyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 148.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 50.64
ACD/KOC (pH 5.5): 112.58
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 46.55
ACD/KOC (pH 7.4): 103.48
Polar Surface Area: 99 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 429.9±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement