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[ CAS No. 24188-72-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 24188-72-5
Chemical Structure| 24188-72-5
Chemical Structure| 24188-72-5
Structure of 24188-72-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 24188-72-5 ]

CAS No. :24188-72-5 MDL No. :MFCD07357397
Formula : C10H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :WSXOURRQDMFDRD-UHFFFAOYSA-N
M.W : 159.19 Pubchem ID :9920450
Synonyms :

Calculated chemistry of [ 24188-72-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.53
TPSA : 32.86 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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.487 mg/ml ; 0.00306 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 1.57 mg/ml ; 0.00988 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0166 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 24188-72-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 24188-72-5 ]

* 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.

  • Upstream synthesis route of [ 24188-72-5 ]
  • Downstream synthetic route of [ 24188-72-5 ]

[ 24188-72-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 872509-52-9 ]
  • [ 24188-72-5 ]
YieldReaction ConditionsOperation in experiment
45% With iodine In 1,2-dichloro-benzene; toluene at 110 - 180℃; lntermediate-3: 5-Methylisoquinolin-1 (2H)-one: A stirred solution of o-methylcinnamoyl azide (lntermediate-2) (10 g, 53.5 mmol) in toluene (100 mL) was heated to 1 10 2C for 1 h. The solvent was removed, and charged 1 ,2-dichlorobenzene (DCB) (100 mL), l2 (catalytic) and heated to 180 2C and maintained for overnight. The solvent was removed under reduced pressure and the product was recrystallized (EtOAc:Hexanes; 90:10) to furnish the desired compound (4 g, 45percent).
Reference: [1] Patent: US2013/178457, 2013, A1, . Location in patent: Paragraph 0175
[2] Patent: WO2013/5168, 2013, A2, . Location in patent: Page/Page column 33
[3] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 8, p. 1147 - 1156
[4] Journal of Heterocyclic Chemistry, 2001, vol. 38, # 4, p. 961 - 964
  • 2
  • [ 131002-06-7 ]
  • [ 24188-72-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 5, p. 1419 - 1424
  • 3
  • [ 133933-18-3 ]
  • [ 26829-47-0 ]
  • [ 24188-72-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2746 - 2754
  • 4
  • [ 1711-06-4 ]
  • [ 24188-72-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2746 - 2754
  • 5
  • [ 99-04-7 ]
  • [ 24188-72-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2746 - 2754
  • 6
  • [ 101421-85-6 ]
  • [ 24188-72-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 5, p. 1419 - 1424
  • 7
  • [ 24188-72-5 ]
  • [ 129075-56-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2001, vol. 38, # 4, p. 961 - 964
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