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[ CAS No. 2148-57-4 ] {[proInfo.proName]}

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Chemical Structure| 2148-57-4
Chemical Structure| 2148-57-4
Structure of 2148-57-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2148-57-4 ]

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Product Details of [ 2148-57-4 ]

CAS No. :2148-57-4 MDL No. :MFCD00023911
Formula : C8H4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FDPHWQSGEWRZOL-UHFFFAOYSA-N
M.W : 199.04 Pubchem ID :241881
Synonyms :

Calculated chemistry of [ 2148-57-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.56
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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0433 mg/ml ; 0.000217 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.0909 mg/ml ; 0.000456 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.57
Solubility : 0.00542 mg/ml ; 0.0000272 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 2148-57-4 ]

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 [ 2148-57-4 ]

* 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 [ 2148-57-4 ]

[ 2148-57-4 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 2148-57-4 ]
  • [ 52537-00-5 ]
  • 7-Chloro-4-(6-chloro-2,3-dihydro-indol-1-yl)-quinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% Example 97 7-Chloro-4-(6-chloro-2,3-dihydro-indol-1-yl)-quinazoline Utilizing a procedure analogous to that described in Example 24, this product was prepared in 50% yield from <strong>[52537-00-5]6-chloro-indoline</strong> and 4,7-dichloro-quinazoline. (M.P. 189 C.; LC-MS: 316 (MH+)).
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