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方案
≥99.0% (NT)
旋光性
[α]20/D +15.5±1.0°, c = 5% in 5 M HCl
杂质
≤0.3% foreign amino acids
灼烧残渣
≤0.1% (as SO4)
缺失
≤0.1% loss on drying, 110 °C
mp
>300 °C (lit.)
痕量阴离子
chloride (Cl-): ≤200 mg/kg
sulfate (SO42-): ≤100 mg/kg
痕量阳离子
Ca: ≤10 mg/kg
Cd: ≤5 mg/kg
Co: ≤5 mg/kg
Cr: ≤5 mg/kg
Cu: ≤5 mg/kg
Fe: ≤5 mg/kg
K: ≤50 mg/kg
Mg: ≤5 mg/kg
Mn: ≤5 mg/kg
NH4+: ≤100 mg/kg
Na: ≤100 mg/kg
Ni: ≤5 mg/kg
Pb: ≤5 mg/kg
Zn: ≤5 mg/kg
SMILES字符串
CC(C)C[C@H](N)C(O)=O
InChI
1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
InChI key
ROHFNLRQFUQHCH-YFKPBYRVSA-N
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Marion Lanier et al.
Bioorganic & medicinal chemistry, 18(2), 573-579 (2009-12-25)
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The study aimed to predict effective human jejunal permeability (P(eff)) using a biophysical model based on parametrized paracellular, aqueous boundary layer, and transcellular permeabilities, and the villus-fold surface area expansion factor (k(VF)). Published human jejunal data (119 P(eff), 53 compounds)
Iris Thondorf et al.
Bioorganic & medicinal chemistry, 19(21), 6409-6418 (2011-10-01)
The proton-coupled amino acid transporter hPAT1 has recently gained much interest due to its ability to transport small drugs thereby allowing their oral administration. A three-dimensional quantitative structure-activity relationship (3D QSAR) study has been performed on its natural and synthetic
Chromatograms
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