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[ CAS No. 642-31-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 642-31-9
Chemical Structure| 642-31-9
Structure of 642-31-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 642-31-9 ]

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Product Details of [ 642-31-9 ]

CAS No. :642-31-9 MDL No. :MFCD00001254
Formula : C15H10O Boiling Point : No data available
Linear Structure Formula :- InChI Key :YMNKUHIVVMFOFO-UHFFFAOYSA-N
M.W : 206.24 Pubchem ID :69504
Synonyms :

Calculated chemistry of [ 642-31-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.84
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 4.0
Log Po/w (WLOGP) : 3.81
Log Po/w (MLOGP) : 3.36
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 3.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.0124 mg/ml ; 0.0000602 mol/l
Class : Moderately soluble
Log S (Ali) : -4.06
Solubility : 0.0179 mg/ml ; 0.000087 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.7
Solubility : 0.000409 mg/ml ; 0.00000198 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 642-31-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 642-31-9 ]

* 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 [ 642-31-9 ]

[ 642-31-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 784-04-3 ]
  • [ 642-31-9 ]
  • [ 84599-77-9 ]
  • 2
  • [ 939-83-3 ]
  • [ 642-31-9 ]
  • [ 53711-24-3 ]
  • 3
  • [ 1293-65-8 ]
  • [ 642-31-9 ]
  • [ 263261-12-7 ]
  • 4
  • [ 642-31-9 ]
  • [ 180683-64-1 ]
  • C26H30N2O2 [ No CAS ]
  • 5
  • [ 35661-51-9 ]
  • [ 642-31-9 ]
  • [ 1158960-27-0 ]
  • 6
  • [ 18653-98-0 ]
  • [ 642-31-9 ]
  • [ 312946-45-5 ]
  • 7
  • [ 29390-67-8 ]
  • [ 642-31-9 ]
  • C57H79NO34 [ No CAS ]
  • 8
  • [ 1668-54-8 ]
  • [ 642-31-9 ]
  • [ 1465740-12-8 ]
  • 9
  • [ 1671-88-1 ]
  • [ 642-31-9 ]
  • (anthracen-9-yl)-N-(3,5-di(pyridin-2-yl)-4H-1,2,4-triazol-4-yl)methanimine [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% In methanol; at 60℃; for 2h; A mixture of <strong>[1671-88-1]4-amino-3,5-bis(2-pyridyl)-1,2,4-triazole</strong> (0.25 g, 0.001 mol) and 9-anthraldehyde (0.20g, 0.001 mol) was refluxed for 2h. The formation of yellow precipitate was filtered, washed with cold methanol and then recrystallized from hot ethanol. Yield: 0.3 g (70%), FT-IR, cm-1(KBr disc): 2875 [s, ν(C-H)], 1628 [vs ν(CH=N)], (br, broad; s, strong; vs very strong). Anal. Calc. for C27H18N6: C, 76.04; H, 4.25; N, 19.71. Found: C, 76.10; H, 4.32; N, 19.62%. EI-MS: 427.12 (M+H+).
54% With acetic acid; In methanol; at 85℃; for 6h; 1.20 mmol of 9-anthracenecarbaldehyde and 1.00 mmol of 3,5-dipyridyl-4-amino-1,2,4-triazole are added to 100 ml of a three neck round bottom flask containing 20 ml of methanol.Under magnetic stirring,Slowly heated to 85 C,When all the ingredients are completely dissolved,Slowly add 3 drops of glacial acetic acid.The reaction was stopped after stirring for 6h at 85 C.The resulting reaction solution was cooled to room temperature,That is, yellow precipitate precipitation,filter,Washed three times with methanol,After drying that is L2,Yield 54%.
  • 10
  • [ 78364-55-3 ]
  • [ 642-31-9 ]
  • 2-(2-(anthracen-9-ylmethylene)hydrazino)-6-fluorobenzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With acetic acid; In ethanol; at 80℃; for 0.166667h;Microwave irradiation; General procedure: A mixture of compound 2 (0.0549 g, 0.0003 mol), the appropriate aromatic aldehyde (0.00033 mol) and glacial acetic acid (0.1 mL) in ethanol (5 mL) was heated under microwave (20 W) at 80 °C for 10 min. On cooling, the precipitated solid was collected by filtration, washed with water, dried and crystallized to give compounds 3-29.
  • 11
  • [ 33906-30-8 ]
  • [ 642-31-9 ]
  • C22H16N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% In methanol; for 0.5h; The ligand (L; anthracene-9-carboxaldehydebenzoicacidhydrazone)was synthesized by dropwise additionof a methanolic solution (7 ml) of 9-anthracenealdehyde(0.041 g. 0.2 mmol) to a methanolic solution (7 ml) of <strong>[33906-30-8]2-hydrazinobenzoic acid hydrochloride</strong> (0.038 g. 0.2 mmol) withstirring for 30 min at room temperature (25 C). The brightyellow color solution was filtered and the solvent was evaporatedby rotary evaporator to obtain a bright yellow compound.Yield: 92%. 1H NMR (400 MHz,DMSO-d6): delta ppm 11.628 (s,1H), 9.321 (s, 1H), 8.797 (m, 1H), 8.775 (m, 1H), 8.639 (s,1H), 8.141-7.542 (m, 9H), 6.871 (m, 1H), 6.853 (m, 1H)[Fig. S1]. 13C NMR (400 MHz, DMSO-d6): delta ppm 169.87,147.45, 139.68, 135.16, 131.85, 131.48, 129.79, 129.29,128.78, 127.17, 126.79, 125.92, 125.62, 118.41, 113.40,110.66 [Fig. S2]. FTIR (KBr pellets, cm-1): 3356, 3065,2921, 2899, 1950, 1734, 1699, 1661, 1597, 1463, 1350,1319, 1306, 1285, 1205, 1170, 1156, 1113, 1094, 1060,1037, 965, 933, 817, 809, 788, 737, 708, 693, 632, 622, 573,496 [Fig. S3]. UV-Vis (DMSO/H2O, 2:1; pH, 7.0): lambdamax (nm)(epsilon, M-1 cm-1): 320 (22,100), 418 (33,000). Mass: m/z (ESI)[M] 340.12 (calculated 340.37) (Scheme 1) [M+H]+ 341.12(calculated 341.38) [Fig. S4]. Emission: lambdaex, 380 nm(isosbestic) and lambdaem, 455 nm. Quantum yield (phi): 0.008.
  • 12
  • [ 7504-94-1 ]
  • [ 642-31-9 ]
  • C19H14N4 [ No CAS ]
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