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[ CAS No. 1532-72-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1532-72-5
Chemical Structure| 1532-72-5
Structure of 1532-72-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1532-72-5 ]

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Product Details of [ 1532-72-5 ]

CAS No. :1532-72-5 MDL No. :MFCD00006903
Formula : C9H7NO Boiling Point : -
Linear Structure Formula :C6H4(CH)3NO InChI Key :RZIAABRFQASVSW-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :290378
Synonyms :

Calculated chemistry of [ 1532-72-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.11
TPSA : 25.46 ?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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 3.91 mg/ml ; 0.0269 mol/l
Class : Very soluble
Log S (Ali) : -0.35
Solubility : 65.5 mg/ml ; 0.452 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.76 mg/ml ; 0.00524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 1532-72-5 ]

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 [ 1532-72-5 ]

* 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.

  • Downstream synthetic route of [ 1532-72-5 ]

[ 1532-72-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1532-72-5 ]
  • [ 13578-51-3 ]
  • [ 1219601-33-8 ]
  • [ 1219601-32-7 ]
  • [ 1219601-34-9 ]
  • 2
  • [ 1532-72-5 ]
  • [ 1532-71-4 ]
YieldReaction ConditionsOperation in experiment
55% With N,N-dimethyl-formamide; phosphorus(V) oxybromide; In dichloromethane; at 0 - 25℃; for 6h;Inert atmosphere; General procedure: To a stirred solution of the appropriate azine N-oxides in anhydrous CH2Cl2 (0.1 M) at 0 °C is added POBr3 (1.2 equiv) followed by dropwise addition of DMF (0.5 equiv) under argon. The resulting reaction mixture was warmed to 25 °C and stirred for several hours until the reaction is complete as indicated by TLC. Saturated aqueous sodium carbonate solution is added to the reaction mixture slowly to adjust the pH to 7?8. The resulting mixture is separated and the aqueous phase is extracted with CH2Cl2 thoroughly. The organic phase is combined and washed with brine, dried over Na2SO4, filtered and concentrated under reduced pressure to afford the crude product, which is purified by flash column chromatography using PE/EA (100:1) as eluent.
  • 3
  • [ 1532-72-5 ]
  • [ 59139-93-4 ]
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