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[ CAS No. 153436-53-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 153436-53-4
Chemical Structure| 153436-53-4
Structure of 153436-53-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 153436-53-4 ]

CAS No. :153436-53-4 MDL No. :
Formula : C16H14ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 315.75 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 153436-53-4 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 87.08
TPSA : 56.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 3.99
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 3.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.59
Solubility : 0.0082 mg/ml ; 0.000026 mol/l
Class : Moderately soluble
Log S (Ali) : -4.87
Solubility : 0.00423 mg/ml ; 0.0000134 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.75
Solubility : 0.0000561 mg/ml ; 0.000000178 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 153436-53-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 153436-53-4 ]

* 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 [ 153436-53-4 ]

[ 153436-53-4 ] Synthesis Path-Downstream   1~5

YieldReaction ConditionsOperation in experiment
A specific preferred compound of the invention is the following quinazoline derivative of the formula I, or a pharmaceutically-acceptable acid-addition salt thereof: 6,7-dimethoxy-4-(3'-methylanilino)quinazoline, 6,7-dimethoxy-4-(3'-chloroanilino)quinazoline, 6,7-dimethoxy-4-(3'-bromoanilino)quinazoline, 6,7-methylenedioxy-4-(3'-methylanilino)quinazoline, 7-methoxy-4-(3'-methylanilino)quinazoline, 7-hydroxy-4-(3'-methylanilino)quinazoline, 6-methyl-4-(3'-methylanilino)quinazoline or 7-methoxycarbonyl-4-(3'-methylanilino)quinazoline.
  • 2
  • [ 153436-53-4 ]
  • [ 610798-26-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: boron tribromide / tetrahydrofuran 2: potassium carbonate / N,N-dimethyl-formamide
  • 4
  • [ 16078-71-0 ]
  • [ 153436-53-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trichlorophosphate / Cooling with ice; Microwave irradiation 2: isopropyl alcohol / 0.75 h / Microwave irradiation
  • 5
  • [ 5334-48-5 ]
  • [ 108-42-9 ]
  • [ 153436-53-4 ]
YieldReaction ConditionsOperation in experiment
In isopropyl alcohol for 0.75h; Microwave irradiation;
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