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[ CAS No. 913835-29-7 ] {[proInfo.proName]}

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Chemical Structure| 913835-29-7
Chemical Structure| 913835-29-7
Structure of 913835-29-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 913835-29-7 ]

CAS No. :913835-29-7 MDL No. :MFCD08235076
Formula : C10H14BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VDMQHVJGIAQUHA-UHFFFAOYSA-N
M.W : 223.03 Pubchem ID :44119848
Synonyms :

Calculated chemistry of [ 913835-29-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 60.04
TPSA : 89.79 Ų

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) : -7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : -1.52
Log Po/w (MLOGP) : -0.41
Log Po/w (SILICOS-IT) : -1.06
Consensus Log Po/w : -0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.97
Solubility : 24.1 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 13.8 mg/ml ; 0.0619 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.94
Solubility : 2.58 mg/ml ; 0.0116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 913835-29-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 913835-29-7 ]

* 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 [ 913835-29-7 ]

[ 913835-29-7 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 913835-29-7 ]
  • [ 1547235-24-4 ]
  • [ 1547236-09-8 ]
YieldReaction ConditionsOperation in experiment
25% Stage #1: (4-((3-hydroxypropyl)carbamoyl)phenyl)boronic acid; C12H18BrN5S In 1,4-dioxane for 0.25h; Inert atmosphere; Stage #2: With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In 1,4-dioxane; water at 90℃; for 14h; Inert atmosphere;
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