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[ CAS No. 646996-44-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 646996-44-3
Chemical Structure| 646996-44-3
Chemical Structure| 646996-44-3
Structure of 646996-44-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 646996-44-3 ]

CAS No. :646996-44-3 MDL No. :MFCD28133456
Formula : C9H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YBLUOPYUXMSESW-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :83679753
Synonyms :

Calculated chemistry of [ 646996-44-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.97
TPSA : 84.73 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : -0.49
Consensus Log Po/w : 0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.272 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0495 mg/ml ; 0.000262 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.356 mg/ml ; 0.00188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 646996-44-3 ]

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 [ 646996-44-3 ]

* 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.

  • Downstream synthetic route of [ 646996-44-3 ]

[ 646996-44-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 646996-44-3 ]
  • [ 108-24-7 ]
  • <i>N</i>-(6-nitro-[3]quinolyl)-acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
3-Brom-6-nitro-chinolin;
  • 4
  • [ 646996-44-3 ]
  • [ 28899-97-0 ]
  • 3-(N-anilino)-6-nitroquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper In dichloromethane at 20℃; for 48h;
  • 5
  • [ 646996-44-3 ]
  • [ 182123-57-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Cu / CH2Cl2 / 48 h / 20 °C 2: 24 mg / Pd(OAc)2 / trifluoroacetic acid / 0.5 h / 90 °C
  • 6
  • [ 646996-44-3 ]
  • 5-methyl-2-nitro-10<i>H</i>-indolo[3,2-<i>b</i>]quinolin-5-ium; iodide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Cu / CH2Cl2 / 48 h / 20 °C 2: 24 mg / Pd(OAc)2 / trifluoroacetic acid / 0.5 h / 90 °C 3: dimethylformamide
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