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[ CAS No. 17422-74-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 17422-74-1
Chemical Structure| 17422-74-1
Structure of 17422-74-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17422-74-1 ]

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Product Details of [ 17422-74-1 ]

CAS No. :17422-74-1 MDL No. :MFCD00014667
Formula : C10H6O3 Boiling Point : -
Linear Structure Formula :C9H5O(O)CHO InChI Key :FSMYWBQIMDSGQP-UHFFFAOYSA-N
M.W : 174.15 Pubchem ID :87112
Synonyms :
Chemical Name :4-Oxo-4H-chromene-3-carbaldehyde

Calculated chemistry of [ 17422-74-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.87
TPSA : 47.28 ?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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.12 mg/ml ; 0.00643 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.7 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0484 mg/ml ; 0.000278 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 17422-74-1 ]

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

Application In Synthesis of [ 17422-74-1 ]

* 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 [ 17422-74-1 ]

[ 17422-74-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 17422-74-1 ]
  • [ 1124-16-9 ]
  • [ 78831-28-4 ]
  • 2
  • [ 6971-44-4 ]
  • [ 17422-74-1 ]
  • [ 1017219-11-2 ]
  • 3
  • [ 17422-74-1 ]
  • [ 20028-40-4 ]
  • [ 949304-63-6 ]
  • 4
  • [ 28710-97-6 ]
  • [ 17422-74-1 ]
  • [ 1253038-69-5 ]
  • 5
  • [ 17422-74-1 ]
  • [ 4865-84-3 ]
  • 3-(((E)-2-benzo[d]isoxazol-3-yl)vinyl)-4H-chromen-4-one [ No CAS ]
  • 6
  • [ 13612-34-5 ]
  • [ 17422-74-1 ]
  • (E)-3-(2,5-dimethylstyryl)-4H-chromen-4-one [ No CAS ]
  • 7
  • [ 17422-74-1 ]
  • [ 145689-41-4 ]
  • (E)-3-(2,3-difluorostyryl)-4H-chromen-4-one [ No CAS ]
  • 8
  • [ 770-05-8 ]
  • [ 17422-74-1 ]
  • C18H15NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
37.6% With triethylamine; In methanol; In total, 1 mmol of <strong>[770-05-8]octopamine hydrochloride</strong>, 1 mmol triethylamine, and 1 mmol of chromone-3-carboxaldehyde were dissolved in 5 mL of MeOH. The reaction solution was stirred until white powder was formed, and the resulting powder was filtered and washed with acetone and ether. Yield: 116.3 mg (37.6%). 1H NMR (400 MHz in DMSO-d6, 20C): delta = 10.24 (s, 1H), delta = 9.30(s, 1H), delta = 7.77 (d, J = 8.1 Hz, 1H), delta = 7.44 (t,J = 8.2 Hz, 1H), delta = 7.31 (d, J = 12 Hz, 1H), delta = 7.18 (d,J = 8.2 Hz, 2H), delta = 7.05 (m, 2H), delta = 6.73 (d, J = 8 Hz,2H), delta = 5.63 (s, 1H), delta = 5.55 (t, J = 8 Hz, 1H), delta = 4.59(m, 1H), 3.46 (m, 1H). 13C NMR (700 MHz in DMSO-d6, 20 C, ppm): delta = 177.91, 156.51, 154.86, 133.18, 127.09,125.24, 123.16, 121.48, 117.52, 114.81, 101.52, 99.27,71.52, 56.22, 54.41. ESI-MS for C18H15NO4 + H+, Calcd,310.11 (m/z); found, 309.92. Elemental analysis Calcd (%)for C18H15NO4 + CH3OH: C, 66.85; H, 5.61; N, 4.10%;found (%): C, 66.69; H, 5.61; N, 3.99%.
  • 9
  • [ 13667-12-4 ]
  • [ 17422-74-1 ]
  • 3-(2-(4-bromophenyl)-3-fluoro-1H-inden-1-yl)-4H-chromen-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With boron trifluoride diethyl etherate; In dichloromethane; at 20℃; for 2h; General procedure: To a mixture of carbaldehyde 3 (0.172 mmol, 1.0 equiv) and alkyne 4 (0.172 mmol, 1.0 equiv) in CH2Cl2 (2 mL) was added BF3·OEt2 (0.43 mmol, 2.5 equiv) at room temperature. The mixture was stirred for the required time (monitored by TLC). After completion of the reaction, it was quenched with a few drops of sat. Na2S2O3 solution. The solvent was removed through vacuum and the residue was purified by silica gel column chromatography (petroleum ether/EtOAc, 4:1) to afford 6aa-6ah.
  • 10
  • [ 769-26-6 ]
  • [ 17422-74-1 ]
  • C20H18O [ No CAS ]
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