ChemSpider 2D Image | Lifitegrast | C29H24Cl2N2O7S


  • Molecular FormulaC29H24Cl2N2O7S
  • Average mass615.481 Da
  • Monoisotopic mass614.068115 Da
  • ChemSpider ID10139520
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1025967-78-5 [RN]
Lifitegrast [INN] [USAN]
Lifitegrast [Spanish] [INN]
Lifitégrast [French] [INN]
Lifitegrastum [Latin] [INN]
L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)- [ACD/Index Name]
N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichlor-1,2,3,4-tetrahydro-6-isochinolinyl]carbonyl}-3-(methylsulfonyl)-L-phenylalanin [German] [ACD/IUPAC Name]
N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tétrahydro-6-isoquinoléinyl]carbonyl}-3-(méthylsulfonyl)-L-phénylalanine [French] [ACD/IUPAC Name]
N-{[2-(1-Benzofuran-6-ylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl}-3-(methylsulfonyl)-L-phenylalanine [ACD/IUPAC Name]

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

038E5L962W [DBID]
SAR 1118 [DBID]
UNII:038E5L962W [DBID]
UNII-038E5L962W [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An <element>N</element>-acyl-<stereo>L</stereo>-<locant>alpha</locant>-amino acid obtained by formal condensation of the carboxy group of <element>N</element>-[2-(1-benzofuran-6-carbonyl)]-5,7-dichlor o-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with the amino group of 3-(methanesulfonyl)-<stereo>L</stereo>-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome). ChEBI CHEBI:133023

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 811.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.7±3.0 kJ/mol
Flash Point: 444.8±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 153.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.59
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 416.0±3.0 cm3

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