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[ CAS No. 3218-36-8 ] {[proInfo.proName]}

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Chemical Structure| 3218-36-8
Chemical Structure| 3218-36-8
Structure of 3218-36-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3218-36-8 ]

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Product Details of [ 3218-36-8 ]

CAS No. :3218-36-8 MDL No. :MFCD00006947
Formula : C13H10O Boiling Point : -
Linear Structure Formula :C6H4(COH)(C6H5) InChI Key :ISDBWOPVZKNQDW-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :76689
Synonyms :

Calculated chemistry of [ 3218-36-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.27
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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 2.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.0792 mg/ml ; 0.000434 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.173 mg/ml ; 0.000949 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.86
Solubility : 0.0025 mg/ml ; 0.0000137 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 3218-36-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3218-36-8 ]

* 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 [ 3218-36-8 ]

[ 3218-36-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 2346-00-1 ]
  • [ 3218-36-8 ]
  • [ 370593-44-5 ]
  • 2
  • [ 3218-36-8 ]
  • KMnO4 [ No CAS ]
  • [ 37909-95-8 ]
  • 3
  • [ 3218-36-8 ]
  • [ 133773-29-2 ]
  • [ 323179-27-7 ]
YieldReaction ConditionsOperation in experiment
72.9% With hydrogenchloride; sodium hydroxide; sodium borohydrid; In methanol; tert-butyl methyl ether; water; Example 33 7.06 g (37.1 mol) of (R)-2,4-dichloro-alpha-methylbenzylamine and 8.13 g (44.6 mmol) of 4-phenylbenzaldehyde were mixed in 50 ml of t-butyl methyl ether and stirred at room temperature for 1 hour. After ascertaining the disappearance of the amine, 30 ml of methanol was added thereto and 2.60 g (68.7 mmol) of sodium borohydride was gradually added at room temperature and stirred at room temperature for 16 hours. After the reaction, 13 ml of 36% hydrochloric acid and 10 ml of water were added at room temperature and evaporated under reduced pressure to yield crystals. To the obtained crystals was added 25 ml of t-butyl methyl ether, stirred and separated the crystals by filtration. The crystals were washed with 50 ml of t-butyl methyl ether and then mixed with alkaline solution containing 2.87 g of sodium hydroxide in 100 ml of water and extracted with 800 ml of t-butyl methyl ether under alkaline condition. The extract was evaporated under reduced pressure to yield 9.65 g (27.1 mmol) of (R)-N-(4-phenylbenzyl)-2,4dichloro-alpha-methylbenzylamine. (Yield: 72.9%, Purity 99.1%); NMR spectrum data (delta ppm, CDCl3); 1.34 (d) 3H; 1.60 (s) 1H; 3.64 (s) 2H; 4.32 (q) 1H; 7.25-7.62 (m) 12H.
  • 4
  • [ 20388-87-8 ]
  • [ 3218-36-8 ]
  • [ 175708-57-3 ]
  • (S)-[1-{Biphenyl-4-ylmethyl-[(2-phenyl-propylcarbamoyl)-methyl]-carbamoyl}-2-(1H-imidazole-4-yl)-ethyl]-carbamic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% EXAMPLE 51 (S)-[1-{Biphenyl-4-ylmethyl-[(2-phenyl-propylcarbamoyl)-methyl]-carbamoyl}-2-(1H-imidazole-4-yl)-ethyl]-carbamic Acid Benzyl Ester The title compound can be prepared according to Example 15, Step 1, by substituting p-phenyl-benzaldehyde for 4-benzyloxy-benzaldehyde and in Step 5, by substituting beta-methyl-phenethylamine hydrochloride for beta,beta-dimethylphenethylamine hydrochloride. The title compound was obtained as a white foam (33%); ES-MS 630 (m+1).
  • 5
  • [ 35661-51-9 ]
  • [ 3218-36-8 ]
  • [ 1158960-23-6 ]
  • 7
  • [ 141-97-9 ]
  • [ 3218-36-8 ]
  • [ 50607-30-2 ]
  • ethyl 4-(biphenyl-4-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro[1,6]naphthyridine-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
36% With ammonium acetate; iodine; acetic acid; In ethanol; at 60 - 80℃; for 72h;Inert atmosphere; General procedure: 1 eq. of a cyclic 1,3-dicarbonyl compound 2, 1 eq. of the desired aldehyde 5, 1.2 eq. of a 1,3-dicarbonyl compound 3, 1.5 eq. of dried NH4OAc, 0.3 eq. of iodine and a few drops of concentrated acetic acid were stirred in EtOH (2.5 mL/mmol) under Ar at 60?80 °C. The progress of the reaction was monitored via TLC. Upon completion of the reaction the solvent was evaporated and the residue was dissolved in EtOAc. The organic layer was washed twice with a saturated NaS2O3 solution and brine, dried over MgSO4 and concentrated under reduced pressure. The crude material was purified by recrystallization or flash chromatography.
  • 8
  • [ 78364-55-3 ]
  • [ 3218-36-8 ]
  • 6-fluoro-2-[2-((1,1'-biphenyl)-4-ylmethylene)hydrazino]benzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% 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
  • [ 34800-90-3 ]
  • [ 3218-36-8 ]
  • N'-[biphenyl-4-ylmethylidene]-2-(naphthalen-1-yl)acetohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% In ethanol; for 3h;Reflux; General procedure: These compounds were prepared by refluxing substituted acetohydrazides 3(a-b) with 4-(benzyloxy) benzaldehyde (0.01 mol) in 20 mL of ethanol for 3 h. On cooling the reaction mixture to room temperature, a solid product appeared. The respective crude product was recrystallized using ethanol. N'-[Biphenyl-4-ylmethylidene]-<strong>[34800-90-3]2-(naphthalen-1-yl)acetohydrazide</strong> (5d). The final product was obtained as a white solid with 76% yield. m.p. 210-212 C. IR (KBr): numax (cm-1), 3228 (NH), 3037 (Ar C-H), 2897 (C-H), 1656 (C=O), 1610 (C=N), 1534(C=C). 1H-NMR (400 MHz, DMSO-d6): delta ppm, 4.97 (2H, s,H-1), 7.03-8.00 (16H, m, Ar-H), 8.11 (1H, s, H-5), 12.57 (1H, s, H-3). 13C-NMR (100 MHz, DMSO): delta ppm, 174.06 (amide C=O, C-2), 148.35 (N=CH, C-5), (aromatic C?s), 28.74 (naphthyl-CH2, C-1). LCMS (m/z): 365(M++1). Calcd. for C25H20N2O: C, 82.39; H, 5.53; N, 7.69; Found: C, 82.37; H, 5.55; N, 7.67 %.
76% In ethanol; for 3h;Reflux; General procedure: These compounds were prepared by refluxing substituted acetohydrazides 3(a-b) with 4-(benzyloxy) benzaldehyde (0.01 mol) in 20 mL of ethanol for 3 h. On cooling the reaction mixture to room temperature, a solid product appeared. The respective crude product was recrystallized using ethanol.
  • 10
  • [ 1986-47-6 ]
  • [ 3218-36-8 ]
  • (1S*,2R*)-N-([1,1’-biphenyl]-4-ylmethyl)-2-phenylcyclopropan-1-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
13% General procedure: Trans-2-phenylcyclopropylamine hydrochloride (1.0 eq.), acetic acid (1.0eq.) and the appropriate aldehyde (0.9 eq.) were dissolved in around bottom flask in 10 mL dry DCE. The reaction mixture was stirred gently at room temperature for 2 h before sodium triacetoxyborohydride (3.0 eq.) was added in small portions to the reaction vessel. The reaction was monitored by TLC and quenched using 10 mL of an aqueous (5%) NaHCO3 solution. The organic layer was separated and the aqueous layer extracted three times with10 mL of DCE. All organic layers were combined, dried over anhydrous Na2SO4, concentrated in vacuo and purified using flash chromatography (silica gel; cyclohexane/ethyl acetate) to give the desired compound.
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