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[ CAS No. 55750-61-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 55750-61-3
Chemical Structure| 55750-61-3
Structure of 55750-61-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55750-61-3 ]

CAS No. :55750-61-3 MDL No. :MFCD00133523
Formula : C10H8N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :TYKASZBHFXBROF-UHFFFAOYSA-N
M.W : 252.18 Pubchem ID :3299229
Synonyms :
AMAS

Calculated chemistry of [ 55750-61-3 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.19
TPSA : 101.06 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -1.48
Log Po/w (WLOGP) : -2.24
Log Po/w (MLOGP) : -0.8
Log Po/w (SILICOS-IT) : -0.81
Consensus Log Po/w : -0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.21
Solubility : 157.0 mg/ml ; 0.621 mol/l
Class : Very soluble
Log S (Ali) : -0.14
Solubility : 184.0 mg/ml ; 0.728 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.04
Solubility : 278.0 mg/ml ; 1.1 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.88

Safety of [ 55750-61-3 ]

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

Application In Synthesis of [ 55750-61-3 ]

* 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 [ 55750-61-3 ]
  • Downstream synthetic route of [ 55750-61-3 ]

[ 55750-61-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 6066-82-6 ]
  • [ 25021-08-3 ]
  • [ 55750-61-3 ]
Reference: [1] Bioconjugate Chemistry, 2012, vol. 23, # 12, p. 2417 - 2433
[2] Journal of Medicinal Chemistry, 1984, vol. 27, # 10, p. 1325 - 1335
  • 2
  • [ 6066-82-6 ]
  • [ 17686-36-1 ]
  • [ 55750-61-3 ]
YieldReaction ConditionsOperation in experiment
116 g With triethylamine In dichloromethane at 20℃; for 2 h; To a 500 ml three-necked flask, N-maleimidyl acetic acid (94 g, 0.6 mol)And dichloromethane 300ml,Oxalyl chloride (90 g, 0.72 mol) was then added,The reaction was warmed to reflux, a large amount of gas was released.After 2h the reaction became clear,Concentrate to remove methylene chloride and excess oxalyl chloride,Addition of 200 ml of methylene chloride to remove the residual acid in one pass afforded crude N-maleimidoacetyl chloride.The crude product was dissolved in 200 ml of dichloromethane,Was added dropwise to N-hydroxysuccinimide (69 g, 0.6 mol)Triethylamine (80.8 g, 0.8 mol)Dissolved in 300 ml of dichloromethane,Ice water cooling control temperature does not exceed 20 , drip finished room temperature 2h.The reaction solution was washed with 200 ml of water to remove triethylamine hydrochloride,1N hydrochloric acid 100ml washing to remove excess triethylamine,200ml saturated salt water, washed and dried,Concentrated to dry off like white solid 137g,After recrystallization from a mixed solvent of ethyl acetate and petroleum ether, 116 g of a white solid was obtained,HPLC purity 98.7percent, 76.7percent yield.
Reference: [1] Patent: CN105037237, 2017, B, . Location in patent: Paragraph 0071-0074
  • 3
  • [ 6066-82-6 ]
  • [ 54930-24-4 ]
  • [ 55750-61-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1985, vol. 327, # 5, p. 789 - 798
  • 4
  • [ 25021-08-3 ]
  • [ 55750-61-3 ]
Reference: [1] Patent: CN105037237, 2017, B,
  • 5
  • [ 329709-87-7 ]
  • [ 55750-61-3 ]
Reference: [1] Patent: CN105037237, 2017, B,
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