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[ CAS No. 134979-01-4 ] {[proInfo.proName]}

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Chemical Structure| 134979-01-4
Chemical Structure| 134979-01-4
Structure of 134979-01-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 134979-01-4 ]

CAS No. :134979-01-4 MDL No. :MFCD11865374
Formula : C6H14ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :NGPFHPADAGAUDR-UHFFFAOYSA-N
M.W : 199.63 Pubchem ID :45789699
Synonyms :

Calculated chemistry of [ 134979-01-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.57
TPSA : 81.78 ?2

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) : -9.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -2.89
Log Po/w (WLOGP) : -0.14
Log Po/w (MLOGP) : -0.93
Log Po/w (SILICOS-IT) : -0.52
Consensus Log Po/w : -0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.2
Solubility : 3200.0 mg/ml ; 16.0 mol/l
Class : Highly soluble
Log S (Ali) : 1.73
Solubility : 10700.0 mg/ml ; 53.7 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.39
Solubility : 81.3 mg/ml ; 0.407 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 134979-01-4 ]

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 [ 134979-01-4 ]

* 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.

  • Downstream synthetic route of [ 134979-01-4 ]

[ 134979-01-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 108466-89-3 ]
  • [ 134979-01-4 ]
YieldReaction ConditionsOperation in experiment
2.3 g With hydrogenchloride; In ethyl acetate; at 0℃; To a 100mL single-neck flask were added 2.4g compound BG06 and 20ml ethyl acetate, after being dissolved, they were cooled down to 0C, into which was added 20 ml HCl/ethyl acetate (7mol/L). After the completion of the reaction under the monitor of TLC, they were concentrated to give 2.3g BG07 as an oil.
  • 2
  • [ 24424-99-5 ]
  • [ 134979-01-4 ]
  • [ 108466-89-3 ]
YieldReaction ConditionsOperation in experiment
49% With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20℃; for 16h;Inert atmosphere; To an oven-dried round bottom flask were added 2-(2-(2-amino-ethoxy)- ethoxy)- acetic acid hydrochloride (32) (1 g, 5.0 mmol), Af, A-di i sopropyl ethyl am i ne (2.62 mL, 15.0 mmol), di-tert-butyl dicarbonate (1.31 g, 6.0 mmol), and CH2CI2 (50 mL) at 0 C under N2. The mixture was vigorously stirred and allowed to warm up to room temperature slowly overnight (16 h). After reaction the insoluble starting material, 32, disappeared. The solvents were evaporated under vacuum and the residue was purified by column chromatography (S1O2, solvent gradient: CH2CI2 to 1 :9 MeOH/CTLCk) to give 33 as a colorless oil (640 mg, 49%). R/(silica gel, 1 :9 MeOH/CH2Cl2) = 0.07; NMR (400 MHz, CDCL): d 5.21 (s, 1H), 4.01 (s, 2H), 3.75-3.63 (m, 4H), 3.55 (t, J= 5.0 Hz, 2H), 3.31 (br q, J= 5.2 Hz, 2H), 1.44 (m, 9H).
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