Home Cart 0 Sign in  

[ CAS No. 211555-08-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 211555-08-7
Chemical Structure| 211555-08-7
Structure of 211555-08-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 211555-08-7 ]

Related Doc. of [ 211555-08-7 ]

Alternatived Products of [ 211555-08-7 ]

Product Details of [ 211555-08-7 ]

CAS No. :211555-08-7 MDL No. :MFCD02683970
Formula : C16H15N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BNDYIYYKEIXHNK-UHFFFAOYSA-N
M.W : 297.31 Pubchem ID :5687
Synonyms :
Janex 3

Calculated chemistry of [ 211555-08-7 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.09
TPSA : 76.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0422 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (Ali) : -4.27
Solubility : 0.0159 mg/ml ; 0.0000536 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.57
Solubility : 0.000804 mg/ml ; 0.0000027 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.53

Safety of [ 211555-08-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 211555-08-7 ]

* 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 [ 211555-08-7 ]

[ 211555-08-7 ] Synthesis Path-Downstream   1~4

YieldReaction ConditionsOperation in experiment
92% 69 Example 69 Example 69 Using an analogous procedure to that described in Example 68, 4-chloro-6,7-dimethoxyquinazoline was reacted with 3-aminophenol to give 4-(3'-hydroxyanilino)-6,7-dimethoxyquinazoline in 92% yield, m.p. 256°-257° C. NMR Spectrum: 3.98 (s, 3H), 4.02 (s, 3H), 6.75 (m, 1H), 7.12 (d, 1H), 7.14 (d, 1H), 7.25 (t, 1H), 7.42 (s, 1H), 8.37 (s, 1H), 8.80 (s, 1H), 9.5 (broad hump, 1H), 11.4 (broad s, 1H); Elemental Analysis: Found C, 57.1; H, 4.8; N, 12.1; C16 H15 N3 O3. 1HCl. 0.25H2 O requires C, 56.8; H, 4.9; N, 12.4%.
claim 30 , wherein the quinazoline compound is selected from: 4-(3',5'-dibromo-4'-hydroxyphenyl)amino-6,7-dimethoxyquinazoline, 4-(4'-hydroxyphenyl)amino-6,7-dimethoxyquinazoline, 4-(3'-hydroxyphenyl)amino-6,7-dimethoxyquinazoline, 4-(2'-hydroxy-naphthyl-3')-amino-6,7-dimethoxyquinazoline, 4-{4'-[2"-(4"'-aminophenyl)-hexafluoropropyl]phenyl}-amino-6,7-dimethoxyquinazoline, and 4-(3'-trifluoromethoxylphenyl)-amino-6,7-dimethoxyquinazoline.
  • 2
  • [ CAS Unavailable ]
  • [ 211555-08-7 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With lithium chloride; phenol In aq. buffer at 20℃;
  • 3
  • [ CAS Unavailable ]
  • [ 211555-08-7 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With ammonium sulfate; sodium citrate at 20℃;
  • 4
  • [ 591-27-5 ]
  • [ 13790-39-1 ]
  • [ 211555-08-7 ]
YieldReaction ConditionsOperation in experiment
Heating; General procedure for synthesis of quinazolines General procedure: 4-Chloro-6,7-dimethoxyquinazoline 3 and the required nucleophile were heated in solvent either thermally or using microwave heating until no further reaction was observed. On cooling, the hydrochloride salt was isolated by filtration. Alternative isolation procedures were employed if precipitation did not occur. Additional purification by preparative HPLC or flash column chromatography was employed in some cases. Spectroscopic data for compounds 4 [13], 6-9 [14-16], 20-21 [13], 25 [13], 28 [17] and 30 [18] are in agreement with those reported in the literature.
Same Skeleton Products
Historical Records