ChemSpider 2D Image | tert-butoxy[4-(3,4-dihydro-2H-1-benzopyran-6-yl)-2-methylquinolin-3-yl]acetic acid | C25H27NO4

tert-butoxy[4-(3,4-dihydro-2H-1-benzopyran-6-yl)-2-methylquinolin-3-yl]acetic acid

  • Molecular FormulaC25H27NO4
  • Average mass405.486 Da
  • Monoisotopic mass405.194000 Da
  • ChemSpider ID34535095

More details:

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

[4-(3,4-Dihydro-2H-chromen-6-yl)-2-methyl-3-chinolinyl][(2-methyl-2-propanyl)oxy]essigsäure [German] [ACD/IUPAC Name]
[4-(3,4-Dihydro-2H-chromen-6-yl)-2-methyl-3-quinolinyl][(2-methyl-2-propanyl)oxy]acetic acid [ACD/IUPAC Name]
1416258-16-6 [RN]
2-(tert-butoxy)-2-[4-(3,4-dihydro-2H-1-benzopyran-6-yl)-2-methylquinolin-3-yl]acetic acid
3-Quinolineacetic acid, 4-(3,4-dihydro-2H-1-benzopyran-6-yl)-α-(1,1-dimethylethoxy)-2-methyl- [ACD/Index Name]
Acide [4-(3,4-dihydro-2H-chromén-6-yl)-2-méthyl-3-quinoléinyl][(2-méthyl-2-propanyl)oxy]acétique [French] [ACD/IUPAC Name]
tert-butoxy[4-(3,4-dihydro-2H-1-benzopyran-6-yl)-2-methylquinolin-3-yl]acetic acid
((plusmn))-BI-D
(��)-BI-D
(??)-BI-D
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      (?)-BI-D is a potent ALLINI(An allosteric IN inhibitor) that binds integrase at the LEDGF/p75 binding site.; IC50 value: 2.4?2.9 ?M(HIV-Luc infection of WT and Hdgfrp2 KO cells) [1]; Target: integrase inhibitor; in vitro: Approximately 2.4?2.9 ?M of BI-D was required to inhibit 50% of HIV-Luc infection of WT and Hdgfrp2 KO cells, while the IC50 decreased dramatically, to 160?200 nM, in Psip1 and double-KO cells [1]. MedChem Express HY-18601
      Anti-infection MedChem Express HY-18601
      Anti-infection; Metabolism/Protease; MedChem Express HY-18601
      HIV MedChem Express HY-18601
      HIV HIV Integrase MedChem Express HY-18601

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 309.0±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 13.24
ACD/KOC (pH 5.5): 41.91
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 1.84
ACD/KOC (pH 7.4): 5.82
Polar Surface Area: 69 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 336.8±3.0 cm3

Click to predict properties on the Chemicalize site


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