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[ CAS No. 271-58-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 271-58-9
Chemical Structure| 271-58-9
Structure of 271-58-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 271-58-9 ]

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Product Details of [ 271-58-9 ]

CAS No. :271-58-9 MDL No. :MFCD00005806
Formula : C7H5NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :FZKCAHQKNJXICB-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :67498
Synonyms :

Calculated chemistry of [ 271-58-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.01
TPSA : 26.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.631 mg/ml ; 0.00529 mol/l
Class : Soluble
Log S (Ali) : -1.68
Solubility : 2.52 mg/ml ; 0.0211 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.163 mg/ml ; 0.00137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 271-58-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 271-58-9 ]

* 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 [ 271-58-9 ]

[ 271-58-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 17408-16-1 ]
  • [ 271-58-9 ]
  • [ 1187167-64-1 ]
  • 2
  • [ 784-04-3 ]
  • [ 271-58-9 ]
  • [ 67-68-5 ]
  • anthracen-9-yl(quinolin-3-yl)methanone [ No CAS ]
  • 3
  • [ 2932-65-2 ]
  • [ 271-58-9 ]
  • [ 67-68-5 ]
  • C19H17NO [ No CAS ]
  • 4
  • [ 271-58-9 ]
  • [ 95-51-2 ]
  • [ 838-77-7 ]
  • 5
  • [ 4139-61-1 ]
  • [ 271-58-9 ]
  • [ 1220973-32-9 ]
  • 2-bromo-6H-chromeno[4,3-b]quinolin-6-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,3-dimethyl-2-imidazolidinone; at 230℃; for 1h; Add anthranilic anhydride 1 (60 mg, 0.5 mmol) to a 15 mL tubeAnd 4-hydroxycoumarin 2g (0.65 mmol) followed by DMI (0.75 mL).The reaction mixture was warmed to 230 C for 1 hour. Stop heating,Cool to room temperature, add water and ethyl acetate. The organic phase is washed three times with water.The aqueous phases were combined and the water was extracted once with ethyl acetate.Finally, the organic phases were combined, dried over anhydrous sodium sulfate and evaporated.The residue was separated and purified by silica gel column chromatography.Obtaining product 3g and4g, the total yield is 66%,
  • 6
  • [ 27139-97-5 ]
  • [ 271-58-9 ]
  • C14H10ClNO [ No CAS ]
  • 7
  • [ 271-58-9 ]
  • [ 123-54-6 ]
  • [ 14208-35-6 ]
  • 8
  • [ 82771-60-6 ]
  • [ 271-58-9 ]
  • 2-chloro-5,6-dihydro-8H-isoquinolino[1,2-b]quinazolin-8-one [ No CAS ]
  • 9
  • [ 271-58-9 ]
  • [ 33537-99-4 ]
  • 3-chloro-5,6-dihydro-8H-isoquinolino[1,2-b]quinazolin-8-one [ No CAS ]
  • 10
  • [ 271-58-9 ]
  • [ 104190-22-9 ]
  • C17H13NO [ No CAS ]
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