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[ CAS No. 27298-99-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 27298-99-3
Chemical Structure| 27298-99-3
Structure of 27298-99-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27298-99-3 ]

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Product Citations

Product Details of [ 27298-99-3 ]

CAS No. :27298-99-3 MDL No. :MFCD00671639
Formula : C8H10ClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :PINPOEWMCLFRRB-ZCFIWIBFSA-N
M.W : 155.62 Pubchem ID :1715226
Synonyms :

Calculated chemistry of [ 27298-99-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.93
TPSA : 26.02 ?2

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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.739 mg/ml ; 0.00475 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 1.65 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.131 mg/ml ; 0.000841 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 27298-99-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P273-P280-P301+P310-P305+P351+P338 UN#:2810
Hazard Statements:H301+H311+H331-H315-H317-H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 27298-99-3 ]

* 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 [ 27298-99-3 ]

[ 27298-99-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 20197-92-6 ]
  • [ 27298-99-3 ]
  • (R)-3-(1-(4-chlorophenyl)ethyl)-6,7-dimethoxy-1-methylquinazoline-2,4(1H,3H)-dione [ No CAS ]
  • 2
  • [ 20197-92-6 ]
  • [ 27298-99-3 ]
  • (R)-3-(1-(4-chlorophenyl)ethyl)-6,7-dimethoxyquinazoline-2,4(1H,3H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
179 mg With urea; In N,N-dimethyl acetamide; at 250℃; for 0.666667h;Microwave irradiation; ,5-Dimethoxyisatoic anhydride (300 mg; 1.34 mmol), 2 ml of dry DMA, (R)-l-(4- chlorophenyl)ethanamine (0.266 ml; 1.61 mmol), and urea (121 mg; 2.02 mmol) were charged in a microwave tube and heated at 250 °C for 20 min. (R)-l -(4- chlorophenyl)ethanamine (95 mu) and urea (40 mg) were added and the reaction mixture was heated again at 250 °C for 20 min. Water was added to the mixture and the precipitation was filtered and dried to yield 179 mg of (R)-3-(l-(4-chlorophenyl)ethyl)-6,7- dimethoxyquinazoline-2,4( lH,3H)-dione. LC-MS (ES-) [M-l]: 359.0
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