ChemSpider 2D Image | netarsudil | C28H27N3O3

netarsudil

  • Molecular FormulaC28H27N3O3
  • Average mass453.532 Da
  • Monoisotopic mass453.205231 Da
  • ChemSpider ID34980598

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[4-[(1S)-1-(Aminomethyl)-2-(6-isoquinolinylamino)-2-oxoethyl]phenyl]methyl 2,4-dimethylbenzoate
1254032-66-0 [RN]
2,4-Diméthylbenzoate de 4-[(2S)-3-amino-1-(6-isoquinoléinylamino)-1-oxo-2-propanyl]benzyle [French] [ACD/IUPAC Name]
4-[(2S)-3-Amino-1-(6-isochinolinylamino)-1-oxo-2-propanyl]benzyl-2,4-dimethylbenzoat [German] [ACD/IUPAC Name]
4-[(2S)-3-Amino-1-(6-isoquinolinylamino)-1-oxo-2-propanyl]benzyl 2,4-dimethylbenzoate [ACD/IUPAC Name]
Benzoic acid, 2,4-dimethyl-, [4-[(1S)-1-(aminomethyl)-2-(6-isoquinolinylamino)-2-oxoethyl]phenyl]methyl ester [ACD/Index Name]
netarsudil [INN] [USAN]
netarsudil [Spanish] [INN]
nétarsudil [French] [INN]
netarsudilum [Latin] [INN]
More...

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

10160 [DBID]
AR-13324 [DBID]
W6I5QDT7QI [DBID]
UNII:W6I5QDT7QI [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 711.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 384.3±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 135.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.70
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 56.20
ACD/KOC (pH 7.4): 433.73
Polar Surface Area: 94 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 362.6±3.0 cm3

Click to predict properties on the Chemicalize site


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