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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   1~10

  • 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
  • [ 29390-67-8 ]
  • [ 642-31-9 ]
  • C57H79NO34 [ No CAS ]
  • 7
  • [ 1668-54-8 ]
  • [ 642-31-9 ]
  • [ 1465740-12-8 ]
  • 8
  • [ 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.
  • 9
  • [ 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.
  • 10
  • [ 7504-94-1 ]
  • [ 642-31-9 ]
  • C19H14N4 [ No CAS ]
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