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Search term: 8114170 (Found by CSID)
ChemSpider 2D Image | JTE-607 FREE BASE | C25H31Cl2N3O5

JTE-607 FREE BASE

  • Molecular FormulaC25H31Cl2N3O5
  • Average mass524.437 Da
  • Monoisotopic mass523.164063 Da
  • ChemSpider ID8114170

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

188791-71-1 [RN]
Ethyl N-{3,5-dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl}-L-phenylalaninate [ACD/IUPAC Name]
Ethyl-N-{3,5-dichlor-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl}-L-phenylalaninat [German] [ACD/IUPAC Name]
JTE-607 FREE BASE
L-Phenylalanine, N-[3,5-dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-, ethyl ester [ACD/Index Name]
N-{3,5-Dichloro-2-hydroxy-4-[2-(4-méthyl-1-pipérazinyl)éthoxy]benzoyl}-L-phénylalaninate d'éthyle [French] [ACD/IUPAC Name]
(2S)-2-[[[3,5-dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]phenyl]-oxomethyl]amino]-3-phenylpropanoic acid ethyl ester
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]-3-phenyl-propionic acid ethyl ester
(S)-ethyl 2-(3,5-dichloro-2-hydroxy-4-(2-(4-methylpiperazin-1-yl)ethoxy)benzamido)-3-phenylpropanoate
100343-98-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UBL69S77S3 [DBID]
UNII:UBL69S77S3 [DBID]
UNII-UBL69S77S3 [DBID]
  • Miscellaneous

    • Chemical Class:

      A secondary carboxamide resulting from the formal condensation of the carboxy group of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid with the amino group of ethyl L-phenylala ninate. It inhibits cytokine production in human peripheral blood mononuclear cells (PBMC's) without causing immunosuppression. ChEBI CHEBI:167630, CHEBI:167631
      A zwitterion formed from JTE-607 by transfer of a proton from the hydroxy to the methylated amino group. Major species at pH 7.3. ChEBI CHEBI:167630, CHEBI:167631

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 335.6±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 135.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 25.56
ACD/KOC (pH 5.5): 87.13
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 55.37
ACD/KOC (pH 7.4): 188.74
Polar Surface Area: 91 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 407.8±3.0 cm3

Click to predict properties on the Chemicalize site


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