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[ CAS No. 90561-38-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90561-38-9
Chemical Structure| 90561-38-9
Structure of 90561-38-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 90561-38-9 ]

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Product Details of [ 90561-38-9 ]

CAS No. :90561-38-9 MDL No. :MFCD12755924
Formula : C9H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PVACCUIMOFKWKB-UHFFFAOYSA-N
M.W : 182.65 Pubchem ID :19744207
Synonyms :

Calculated chemistry of [ 90561-38-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.44
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.145 mg/ml ; 0.000794 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.188 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0314 mg/ml ; 0.000172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 90561-38-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 90561-38-9 ]

* 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 [ 90561-38-9 ]

[ 90561-38-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 19178-21-3 ]
  • [ 90561-38-9 ]
YieldReaction ConditionsOperation in experiment
95% With 2,3-Dimethylaniline; trichlorophosphate; In diethyl ether; water; toluene; Part B The preparation of 4-chloro-5,6,7,8-tetrahydro-2-methylquinazoline To a mixture of 4.5 mL of phosphorus oxychloride and 20 drops of dimethylaniline in 50 mL of toluene was added 4.2 g of <strong>[19178-21-3]5,6,7,8-tetrahydro-2-methyl-4-quinazolone</strong>. The resulting mixture was refluxed for 3 hours and then cooled to room temperature. The reaction mixture was poured into a ice cold aqueous potassium carbonate. After stirring for 5 minutes the mixture was added to diethyl ether/water. The organic layer was recovered washed with brine, dried over anhydrous magnesium sulfate, filtered and evaporated to yield a yellow oil. This oil was purified on silica to yield the desired compound as a light yellow solid (4.45 g, 95%): 1 H NMR (DMSO-d6, 300 MHz) delta 2.78 (m, 2H), 2.64 (m, 2H), 2.50 (s, 3H), 1.78 (m, 4H).
  • 2
  • [ 4410-12-2 ]
  • [ 90561-38-9 ]
  • C21H28N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl acetamide; at 90℃; for 16h; A mixture of 4-chloro-2-methyl-5,6,7,8-tetrahydroquinazoline (0.183 g, 1mmol), <strong>[4410-12-2]1-benzyl-1,4-diazepan</strong> (0.228 g, 1.2 mmol), and N,N-diisopropylethylamine (0.35 mL, 2 mmol) in dimethylacetamide (7 mL) was stirred for 16 hours at 90C.Then the reaction mixture was cooled to room temperature and treated with brine (35mL). The mixture was extracted with ethyl acetate (2 x 70 mL). The combinedorganic layers were washed with water (70 mL), brine (70 mL), dried over Na2SO4, filtered, and concentrated under reduced pressure. Purification by HPLCchromatography (methanol/water) afforded 0.188 g (0.56 mmol, 56% yield) of Compound 31 as an oil. LS-MS (m/z): calcd./found for [M+H] 337.48/337.4.
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