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[ CAS No. 56353-15-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 56353-15-2
Chemical Structure| 56353-15-2
Structure of 56353-15-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 56353-15-2 ]

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Product Details of [ 56353-15-2 ]

CAS No. :56353-15-2 MDL No. :MFCD04039376
Formula : C11H16N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :BKAYIFDRRZZKNF-VIFPVBQESA-N
M.W : 268.27 Pubchem ID :9903482
Synonyms :

Calculated chemistry of [ 56353-15-2 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.45
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 64.98
TPSA : 124.18 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.51
Log Po/w (XLOGP3) : -1.8
Log Po/w (WLOGP) : -0.95
Log Po/w (MLOGP) : -1.69
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : -0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.03
Solubility : 287.0 mg/ml ; 1.07 mol/l
Class : Highly soluble
Log S (Ali) : -0.29
Solubility : 137.0 mg/ml ; 0.512 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.47 mg/ml ; 0.00547 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 56353-15-2 ]

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 [ 56353-15-2 ]

* 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 [ 56353-15-2 ]
  • Downstream synthetic route of [ 56353-15-2 ]

[ 56353-15-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3025-95-4 ]
  • [ 71-00-1 ]
  • [ 56353-15-2 ]
YieldReaction ConditionsOperation in experiment
97.9% With 2-chloro-1,3-dimethylimidazolinium chloride In ethanol at 40℃; for 3 h; In a 500 mL reaction flask,Add anhydrous ethanol 300mL,80 g of N-acetyl-β-alanine (0.611 mol)86.1 g L-histidine (0.555 mol),98 g of DMC (0.582 mol),Heating up to 40 ,Reaction for 3 hours,Cooling to 5 ,Filter,The filter cake was rinsed with 150 mL of anhydrous ethanol,Solid-dried product (IV) 145g,The yield was 97.9percentHPLC purity> 98.8percent.
Reference: [1] Patent: CN105461632, 2016, A, . Location in patent: Paragraph 0046
  • 2
  • [ 3025-95-4 ]
  • [ 56353-15-2 ]
Reference: [1] Patent: CN105461632, 2016, A,
  • 3
  • [ 71-00-1 ]
  • [ 56353-15-2 ]
Reference: [1] Patent: CN105461632, 2016, A,
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