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[ CAS No. 228728-86-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 228728-86-7
Chemical Structure| 228728-86-7
Chemical Structure| 228728-86-7
Structure of 228728-86-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 228728-86-7 ]

CAS No. :228728-86-7 MDL No. :MFCD00173359
Formula : C13H12ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DDTMBADUIBZXKC-UHFFFAOYSA-N
M.W : 265.69 Pubchem ID :719980
Synonyms :

Calculated chemistry of [ 228728-86-7 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.23
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.83
TPSA : 59.42 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 3.6
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.97
Solubility : 0.0286 mg/ml ; 0.000108 mol/l
Class : Soluble
Log S (Ali) : -4.53
Solubility : 0.00776 mg/ml ; 0.0000292 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00649 mg/ml ; 0.0000244 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 228728-86-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 228728-86-7 ]

* 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 [ 228728-86-7 ]

[ 228728-86-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 87-13-8 ]
  • [ 95-69-2 ]
  • [ 228728-86-7 ]
YieldReaction ConditionsOperation in experiment
E.12 15 2-Amino-5-chlorotoluene (4.0 g) and diethyl ethoxy methylenemalonate (7.3 g) were reacted in the same manner as in Experimental Example 1 to obtain 6-chloro-3-ethoxycarbonyl-8-methyl-4(1H)-quinolone (6.6 g).
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