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[ CAS No. 33209-01-7 ] {[proInfo.proName]}

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Chemical Structure| 33209-01-7
Chemical Structure| 33209-01-7
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Product Details of [ 33209-01-7 ]

CAS No. :33209-01-7 MDL No. :MFCD00058288
Formula : C4H11ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LZQCOMULTLYITH-MUWMCQJSSA-N
M.W : 154.60 Pubchem ID :45073228
Synonyms :

Calculated chemistry of [ 33209-01-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 35.08
TPSA : 89.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.51
Log Po/w (WLOGP) : -1.02
Log Po/w (MLOGP) : -1.24
Log Po/w (SILICOS-IT) : -1.6
Consensus Log Po/w : -0.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.35
Solubility : 69.8 mg/ml ; 0.452 mol/l
Class : Very soluble
Log S (Ali) : -0.9
Solubility : 19.5 mg/ml ; 0.126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.03
Solubility : 1660.0 mg/ml ; 10.7 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 33209-01-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33209-01-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 33209-01-7 ]
  • Downstream synthetic route of [ 33209-01-7 ]

[ 33209-01-7 ] Synthesis Path-Upstream   1~3

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  • [ 49705-98-8 ]
  • [ 33209-01-7 ]
YieldReaction ConditionsOperation in experiment
93.5%
Stage #1: With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 12 h;
Stage #2: With hydrogenchloride In isopropyl alcohol; acetone at 0 - 5℃;
N-Cbz-ThrNH2 (504 g, 2 mol) was dissolved in methanol, followed by addition of 10percent of Pd/C(50.4 g, 10 wt percent), and the resulting suspension was stirred at room temperature under hydrogen(1.0 MPa) for 12 h. Pd/C was filtered and the filtrate was evaporated in vacuum to furnish the crudeproduct as yellowish oily liquid, which was redissolved in 3 L of acetone, followed by slow addition ofa solution of HCl in iPrOH (500 mL) at 0–5 °C under stirring. The precipitated white solid was filteredand dried under high vacuum (45 °C, 0.1 MPa) to afford 1b 289 g (93.5percent yield). 1H-NMR (400 MHz,D2O) δ 4.15 (p, J = 6.1 Hz, 1H), 3.86 (d, J = 5.2 Hz, 1H), 1.25 (d, J = 6.5 Hz, 3H). 13C-NMR (101 MHz,D2O) δ170.25, 66.04, 58.40, 18.80. HRMS (ESI-TOF+) m/z ([M + H]+), calcd. for C4H11N2O2 + H+:119.0815, found 119.0817.
Reference: [1] Molecules, 2018, vol. 23, # 5,
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Reference: [1] Patent: US2005/182262, 2005, A1, . Location in patent: Page/Page column 2
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Reference: [1] Chemische Berichte, 1983, vol. 116, # 5, p. 2037 - 2040
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