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[ CAS No. 4755-77-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Chemical Structure| 4755-77-5
Chemical Structure| 4755-77-5
Structure of 4755-77-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4755-77-5 ]

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Product Citations

Product Details of [ 4755-77-5 ]

CAS No. :4755-77-5 MDL No. :MFCD00000706
Formula : C4H5ClO3 Boiling Point : No data available
Linear Structure Formula :C2H5OC(O)C(O)Cl InChI Key :OWZFULPEVHKEKS-UHFFFAOYSA-N
M.W : 136.53 Pubchem ID :20884
Synonyms :

Calculated chemistry of [ 4755-77-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.62
TPSA : 43.37 ?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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 5.57 mg/ml ; 0.0408 mol/l
Class : Very soluble
Log S (Ali) : -1.95
Solubility : 1.55 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.9
Solubility : 17.4 mg/ml ; 0.127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 4755-77-5 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2920
Hazard Statements:H226-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 4755-77-5 ]

* 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 [ 4755-77-5 ]

[ 4755-77-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 79-19-6 ]
  • [ 4755-77-5 ]
  • [ 64837-53-2 ]
YieldReaction ConditionsOperation in experiment
24% With trichlorophosphate; at 70℃; for 5h; Step 1 ethyl 5-amino-l,3,4-thiadiazole-2-carboxylate To a solution of hydrazinecarbothioamide (10 g, 54.8 mmol) in POCI3 (25 mL) was added ethyl 2-chloro-2-oxacetate (6.1 mL, 54.8 mmol). The reaction was heated to 70°C and stirred for 5 h. POCI3 was completely removed from the reaction mixture under vacuum. The residue was diluted with ice cold water (150 mL) and basified to pH 8 with saturated sodium bicarbonate solution and then extracted with ethyl acetate (200 mL). The organic layer was separated and dried over a2S04, and the solvent was evaporated to obtain crude product. The crude product was purified by flash chromatography (silica gel 100-200?, 2percent methanol and dichloromethane) to afford ethyl 5-amino-l,3,4-thiadiazole-2-carboxylate as a yellow solid (3.1 g, 24percent yield). ? NMR (400 MHz, DMSO-d6): ? 7.94 (s, 2H), 4.29 (q, 2H), 1.27 (t, 3H); LC- MS m/z calcd for [M+H]+ 174.03, found 174.1.
at 160℃; for 5h; EXAMPLE 67-( { [5-( 1 -Ethyl- 1 -hvdroxypropyl)- 1.3.4-thiadiazol-2-yl]amino 1 methyl)-4-phenylquinoline-2-carbonitrile Step 1: Ethyl 5-amino-1.3.4-thiadiazole-2-carboxylateN-NQ S NH,EtOA mixture of ethyl chloro(oxo)acetate (0.5 g, 3.68 mmol) and hydrazinecarbothioamide (0.335 g, 3.68 mmol) was heated to 160° C for 5 h. The solvent was removed under reduce pressure and the crude purified on silica gel (eluting with 3percent methanol in DCM) to give the title product. 1H NMR (400 MHz, acetone-ds): delta 7.28 (bs, IH), 9.67 (bs, IH), 4.39 (q, 2H), 1.38 (t, 3H).
  • 2
  • [ 4755-77-5 ]
  • [ 5271-27-2 ]
  • [ 960403-77-4 ]
YieldReaction ConditionsOperation in experiment
99% With triethylamine; In dichloromethane;Cooling; 1 -Methyl-3-phenylpiperazine (123.2 g; 0.70 mol) was dissolved in 500 dichloromethane. Triethylamine (30 ml; ca 0.2 mol) was added. A solution of ethyl chlorooxalate (107 g; 0.78 mol) in dichloromethane was slowly added under cooling. At 2/3 of the total addition a thick suspension was formed. Even after addition of more solvent, stirring remained difficult. The mixture was quenched with 10percent sodium carbonate. The organic layer is washed again with carbonate, dried and evaporated to an orange oil (191.2 g; 0.69 mol; 99 percent). Crystallisation with seeding proved difficult. Deep evaporation and storage as oil.TLC: very pure, a small amount of coloured polar material on baseline. No trace of the dioxamide (prepared from oxalylchloride and piperazine). GC: 18.0/18.2 min, 0.36 areapercent of 3.8 min impurity. A small sample (20 g) was stirred with water to induce crystallisation. <n="15"/>mp ca 45 °C. The main bulk of the oil solidified after a few days of standing. Melting was needed before use.
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