ChemSpider 2D Image | cis-3-[1-amino-1-carboxy-2-(9H-thioxanthen-9-yl)ethyl]cyclobutanecarboxylic acid | C21H21NO4S

cis-3-[1-amino-1-carboxy-2-(9H-thioxanthen-9-yl)ethyl]cyclobutanecarboxylic acid

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID64880388

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

9H-thioxanthene-9-propanoic acid, α-amino-α-(cis-3-carboxycyclobutyl)- [ACD/Index Name]
Acide cis-3-[1-amino-1-carboxy-2-(9H-thioxanthén-9-yl)éthyl]cyclobutanecarboxylique [French] [ACD/IUPAC Name]
cis-3-[1-Amino-1-carboxy-2-(9H-thioxanthen-9-yl)ethyl]cyclobutancarbonsäure [German] [ACD/IUPAC Name]
cis-3-[1-amino-1-carboxy-2-(9H-thioxanthen-9-yl)ethyl]cyclobutanecarboxylic acid [ACD/IUPAC 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: 612.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 324.1±28.7 °C
Index of Refraction: 1.681
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 272.8±3.0 cm3

Click to predict properties on the Chemicalize site


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