ChemSpider 2D Image | 3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid | C13H15NO3S

3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid

  • Molecular FormulaC13H15NO3S
  • Average mass265.328 Da
  • Monoisotopic mass265.077271 Da
  • ChemSpider ID16340807

More details:

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

1,2-Benzisothiazole-2(3H)-acetic acid, α-(1-methylpropyl)-3-oxo- [ACD/Index Name]
1230152-00-7 [RN]
3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid [ACD/IUPAC Name]
3-Methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentansäure [German] [ACD/IUPAC Name]
3-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid
Acide 3-méthyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoïque [French] [ACD/IUPAC Name]
(2S,3S)-3-METHYL-2-(3-OXO-2,3-DIHYDRO-1,2-BENZISOTHIAZOL-2-YL)VALERIC ACID
1,2-BENZISOTHIAZOLE-2(3H)-ACETICACID, A-[(1S)-1-METHYLPROPYL]-3-OXO-, (AS)-
177785-47-6 [RN]
3-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PD-161374 [DBID]
103QB0867Q [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: 449.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 225.5±29.3 °C
    Index of Refraction: 1.613
    Molar Refractivity: 70.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.24
    ACD/LogD (pH 7.4): -1.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 202.2±3.0 cm3

    Click to predict properties on the Chemicalize site


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