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[ CAS No. 2486-66-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2486-66-0
Chemical Structure| 2486-66-0
Structure of 2486-66-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2486-66-0 ]

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Product Details of [ 2486-66-0 ]

CAS No. :2486-66-0 MDL No. :MFCD02683865
Formula : C9H9NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :BSIOETYGDXDWBR-UHFFFAOYSA-N
M.W : 211.17 Pubchem ID :2736347
Synonyms :

Calculated chemistry of [ 2486-66-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.52
TPSA : 92.35 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.55
Consensus Log Po/w : 0.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.58 mg/ml ; 0.00748 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.189 mg/ml ; 0.000897 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.69
Solubility : 4.3 mg/ml ; 0.0204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 2486-66-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2486-66-0 ]

* 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 [ 2486-66-0 ]

[ 2486-66-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2486-66-0 ]
  • [ 86718-18-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium nitrate; sulfuric acid / 0 °C 2: aqueous ammonia
  • 2
  • [ 619-19-2 ]
  • [ 2486-66-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: K2CO3; xylene 2: aq.-ethanolic Na2CO3
Multi-step reaction with 2 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 20 °C 2.1: sodium hydroxide; ethanol; water / 20 °C 2.2: Acidic conditions
  • 3
  • [ 2486-66-0 ]
  • [ 188637-63-0 ]
  • N-((6-bromopyridin-2-yl)methyl)-2-ethoxy-4-nitrobenzamide [ No CAS ]
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