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[ CAS No. 1103926-82-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1103926-82-4
Chemical Structure| 1103926-82-4
Structure of 1103926-82-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1103926-82-4 ]

CAS No. :1103926-82-4 MDL No. :MFCD28396414
Formula : C28H27ClN3NaO5 Boiling Point : -
Linear Structure Formula :- InChI Key :JSHSGBIWNPQCQZ-UHFFFAOYSA-M
M.W : 543.97 Pubchem ID :53240409
Synonyms :
TM 5275;TM 5275 sodium salt
Chemical Name :Sodium 2-(2-(2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy)acetamido)-5-chlorobenzoate

Calculated chemistry of [ 1103926-82-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.25
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 146.2
TPSA : 102.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : -9.33
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : -0.01

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0474 mg/ml ; 0.0000872 mol/l
Class : Moderately soluble
Log S (Ali) : -3.71
Solubility : 0.107 mg/ml ; 0.000197 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.55
Solubility : 0.0000154 mg/ml ; 0.0000000284 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.37

Safety of [ 1103926-82-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501 UN#:3077
Hazard Statements:H302-H319-H332-H372-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1103926-82-4 ]

* 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 [ 1103926-82-4 ]

[ 1103926-82-4 ] Synthesis Path-Downstream   1~5

YieldReaction ConditionsOperation in experiment
79%
  • 2
  • [ 5202-89-1 ]
  • [ 1103926-82-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: tetrahydrofuran / 7.5 h / Reflux 2: oxalyl dichloride; N,N-dimethyl-formamide / tetrahydrofuran / 1 h / 0 - 20 °C 3: N,N-dimethyl acetamide / 1.5 h / 0 - 20 °C 4: sodium hydroxide / tetrahydrofuran; water / 7 h / 60 °C
  • 3
  • [ 1103929-71-0 ]
  • [ 1103926-82-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / tetrahydrofuran / 1 h / 0 - 20 °C 2: N,N-dimethyl acetamide / 1.5 h / 0 - 20 °C 3: sodium hydroxide / tetrahydrofuran; water / 7 h / 60 °C
  • 4
  • C12H11Cl2NO5 [ No CAS ]
  • [ 1103926-82-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl acetamide / 1.5 h / 0 - 20 °C 2: sodium hydroxide / tetrahydrofuran; water / 7 h / 60 °C
  • 5
  • [ 1103929-76-5 ]
  • [ 1103926-82-4 ]
YieldReaction ConditionsOperation in experiment
83% With sodium hydroxide In tetrahydrofuran; water at 60℃; for 7h;
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