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[ CAS No. 91994-11-5 ] {[proInfo.proName]}

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Chemical Structure| 91994-11-5
Chemical Structure| 91994-11-5
Structure of 91994-11-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91994-11-5 ]

CAS No. :91994-11-5 MDL No. :MFCD27965639
Formula : C12H17BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZZYGMAWEGWFCCK-UHFFFAOYSA-N
M.W : 204.07 Pubchem ID :13347081
Synonyms :

Calculated chemistry of [ 91994-11-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.74
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.087 mg/ml ; 0.000426 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.105 mg/ml ; 0.000512 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0254 mg/ml ; 0.000124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 91994-11-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 91994-11-5 ]

* 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 [ 91994-11-5 ]

[ 91994-11-5 ] Synthesis Path-Downstream   1~85

  • 1
  • [ 124-38-9 ]
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  • [ 118-90-1 ]
  • 2
  • diphenyl 1-(4-cyanophenyl)ethen-1-yl phosphate [ No CAS ]
  • [ 91994-11-5 ]
  • 4-(1-(o-tolyl)vinyl)benzonitrile [ No CAS ]
  • 3
  • [ 23822-15-3 ]
  • [ 126-30-7 ]
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  • 4
  • [ 941320-76-9 ]
  • [ 91994-11-5 ]
  • 2,2-dimethyl-1-(2'-methyl-biphenyl-2-yl)-propan-1-one [ No CAS ]
  • 5
  • [ 916518-31-5 ]
  • [ 91994-11-5 ]
  • C21H24N2 [ No CAS ]
  • C21H24N2 [ No CAS ]
  • 6
  • [ 953813-08-6 ]
  • [ 91994-11-5 ]
  • C15H20N2 [ No CAS ]
  • 7
  • [ 91994-11-5 ]
  • [ 131-58-8 ]
  • 8
  • [ 91994-11-5 ]
  • C47H57B2N3O7 [ No CAS ]
  • 9
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  • C45H61B2N3O7 [ No CAS ]
  • 10
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  • C47H63B2N3O7 [ No CAS ]
  • 11
  • [ 91994-11-5 ]
  • C48H65B2N3O8 [ No CAS ]
  • 12
  • [ 91994-11-5 ]
  • C47H62B2FN3O7 [ No CAS ]
  • 13
  • [ 91994-11-5 ]
  • C47H62B2N4O9 [ No CAS ]
  • 14
  • [ 91994-11-5 ]
  • C48H62B2N4O7 [ No CAS ]
  • 15
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  • C49H65B2N3O9 [ No CAS ]
  • 16
  • [ 91994-11-5 ]
  • C62H73B3N4O9 [ No CAS ]
  • 17
  • [ 91994-11-5 ]
  • C60H77B3N4O9 [ No CAS ]
  • 18
  • [ 91994-11-5 ]
  • C60H77B3N4O9 [ No CAS ]
  • 19
  • [ 91994-11-5 ]
  • C61H77B3N4O9 [ No CAS ]
  • 20
  • [ 91994-11-5 ]
  • C61H77B3N4O9 [ No CAS ]
  • 21
  • [ 91994-11-5 ]
  • C62H79B3N4O9 [ No CAS ]
  • 22
  • [ 91994-11-5 ]
  • C62H79B3N4O9 [ No CAS ]
  • 24
  • [ 67-56-1 ]
  • [ 10294-34-5 ]
  • [ 23822-15-3 ]
  • [ 126-30-7 ]
  • [ 91994-11-5 ]
  • 25
  • [ 73356-19-1 ]
  • [ 7294-50-0 ]
  • [ 91994-11-5 ]
  • 26
  • [ 384-64-5 ]
  • [ 91994-11-5 ]
  • [ 1079398-10-9 ]
  • 28
  • [ 95-46-5 ]
  • [ 668987-38-0 ]
  • [ 91994-11-5 ]
YieldReaction ConditionsOperation in experiment
10% 1,3-bis[(diphenylphosphino)propane]dichloronickel(II); In toluene; at 100℃; for 18h;Product distribution / selectivity; A round-bottom flask charged with the aryl halide (5.0 mmol, 1.0 equiv), Ni (For exact amount of catalyst and co-ligand see Table 8; 10% loading was used for Ni catalysts not specified in Table 8). (NiCl2(L)x , Ni(COD)2) or Pd (No co-ligand was used for Pd catalyst) catalysts (PdCl2(dppf)) (0.5 mmol, 0.1 to 0.02 equiv), ligand (L: dppp, dppe, dppf, PPh3, Et3N, bpy, PCy3) (0.5 mmol, 0.1 equiv), and a Teflon coated stir bar was evacuated three times for 10 min under high vacuum and backfilled with N2. Toluene (5 mL) and base (Et3N or (i-Pr)2EtN (15.0 mmol, 3.0 equiv) were added to the reaction mixture at rt. Freshly prepared neopentylglycolborane (10.0 mmol, 2.0 equiv in 5 ml toluene) was added to the red colored suspension via syringe at 23 0C. The reaction mixture was heated to 100 0C and the conversion was followed by GC. After 2 h-12 h (reaction time depends on the type of the aryl halide; iodo derivatives were found to react faster, in 2-4 h , while bromo derivatives in 8-12h), the reaction mixture was quenched via slow addition of saturated aqueous ammonium chloride (10 mL). The quenched reaction mixture was three times washed with saturated aqueous ammonium chloride and extracted with ethyl acetate (50 mL). The combined organic layers were dried over anhydrous MgSO4, filtered, and concentrated. The crude product was purified by silica gel chromatography or recrystallization.
  • 29
  • [ 40237-72-7 ]
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  • [ 72292-01-4 ]
  • 31
  • [ 959217-32-4 ]
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  • [ 1227154-09-7 ]
  • 32
  • [ 201230-82-2 ]
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  • [ 71-36-3 ]
  • [ 65382-88-9 ]
  • 33
  • [ 1215180-93-0 ]
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  • [ 1095091-87-4 ]
  • 34
  • [ 1253579-22-4 ]
  • [ 91994-11-5 ]
  • C34H26FNO2 [ No CAS ]
  • C34H26FNO2 [ No CAS ]
  • 37
  • 2-[1-(2-methylpiperidinyl)]pyridine [ No CAS ]
  • [ 91994-11-5 ]
  • 6-methyl-2-(2-methylphenyl)-1-(pyridin-2-yl)piperidine [ No CAS ]
  • 6-methyl-2-(2-methylphenyl)-1-(pyridin-2-yl)piperidine [ No CAS ]
  • 38
  • [ 91994-11-5 ]
  • potassium o-tolyltrifluoroborate [ No CAS ]
  • 39
  • [ 7305-06-8 ]
  • [ 201733-56-4 ]
  • [ 91994-11-5 ]
  • 40
  • [ 3839-35-8 ]
  • [ 91994-11-5 ]
  • [ 1595-10-4 ]
  • 41
  • [ 273-53-0 ]
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  • [ 32959-60-7 ]
  • 42
  • [ 109384-19-2 ]
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  • [ 553630-96-9 ]
  • 43
  • [ 108-93-0 ]
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  • [ 6957-09-1 ]
  • 45
  • [ 1354723-14-0 ]
  • [ 91994-11-5 ]
  • [ 1354723-36-6 ]
  • 46
  • [ 77278-40-1 ]
  • [ 91994-11-5 ]
  • tert-butyl 4-(o-tolyl)piperazine-1-carboxylate [ No CAS ]
  • 47
  • [ 1380288-33-4 ]
  • [ 91994-11-5 ]
  • [ 1380288-17-4 ]
  • 49
  • [ 95-46-5 ]
  • [ 201733-56-4 ]
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  • 50
  • [ 126-30-7 ]
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  • 51
  • [ 1025506-03-9 ]
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  • [ 1439838-10-4 ]
  • 52
  • [ 68654-52-4 ]
  • [ 91994-11-5 ]
  • [ 1449484-95-0 ]
  • trans-2,6-bis(2-methylphenyl)-1-(pyridin-2-yl)piperidine [ No CAS ]
  • [ 1449484-55-2 ]
  • 53
  • [ 116-14-3 ]
  • [ 91994-11-5 ]
  • [ 703-41-3 ]
YieldReaction ConditionsOperation in experiment
50%Spectr. With tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine; In tetrahydrofuran; tetrahydrofuran-d8; at 100℃; for 5h;Inert atmosphere; Example 36 [0328] In a glove box, a THF (0.4 mL)-THF-D8 (0.1 mL) solution of Pd2(dba)3 (5 mg, 0.005 mmol), PCy3 (5.6 mg, 0.02 mmol), and 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)toluene (21.5 mg, 0.1 mmol) was prepared in a pressure tube (capacity: 2 mL) under an inert atmosphere. alpha,alpha,alpha-Trifluorotoluene (12 muL, 0.097 mmol: internal standard for the 19F-NMR measurement) was added thereto. TFE (0.313 mmol: calculated from the container capacity described above and the applied pressure of 0.35 MPa) was further added thereto. This reaction solution was allowed to stand at 100 C. for 5 hours. The reaction was monitored by 19F-NMR. Based on the internal standard, it was confirmed that 2-(1,2,2-trifluoroethenyl)toluene was obtained at a yield of 50%. RRN 120 2-(1,2,2-Trifluoroethenyl)toluene [0329] 19F-NMR (THF-d8, delta/ppm): -163.8 (dd, JFF=29.4, 117.1 Hz, 1F), =121.4 (dd, JFF=77.6, 117.1 Hz, 1F), -107.1 (dd, JFF=29.4, 77.6 Hz, 1F
  • 54
  • [ 1131-33-5 ]
  • [ 91994-11-5 ]
  • [ 76646-59-8 ]
  • 55
  • [ 694-59-7 ]
  • [ 91994-11-5 ]
  • [ 10273-89-9 ]
  • 56
  • [ 201733-56-4 ]
  • [ 209287-67-2 ]
  • [ 91994-11-5 ]
YieldReaction ConditionsOperation in experiment
55% With bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; at 60℃; for 12h; General procedure: A solution of triarylantimony diacetate (1: 0.5mmol), tetra(alkoxo)diboron (11: 1.5mmol), and dichlorobis(triphenylphosphine)palladium (II) (0.005mmol) in DME (5mL) was stirred at 60 C for 12h under air atmosphere. After dilution with CH2Cl2 (30mL) and water (20mL), the reaction mixture was separated and the aqueous layer was extracted with CH2Cl2 (30mL×2). The combined organic layer was washed with brine, dried over anhydrous MgSO4 and concentrated under reduced pressure. The residue was purified by column chromatograph on silica gel to give arylboronates (12, 14-23). The products were confirmed by comparison of NMR data and MS spectra with that in the literature.
  • 57
  • [ 95-46-5 ]
  • [ 126-30-7 ]
  • [ 91994-11-5 ]
  • 58
  • [ 51674-10-3 ]
  • [ 91994-11-5 ]
  • [ 120298-01-3 ]
  • 59
  • [ 2984-50-1 ]
  • [ 91994-11-5 ]
  • 1-(o-tolyl)octan-2-ol [ No CAS ]
  • 60
  • [ 4250-48-0 ]
  • [ 126-30-7 ]
  • [ 91994-11-5 ]
YieldReaction ConditionsOperation in experiment
In methanol; for 1h;Inert atmosphere; Schlenk technique; General procedure: All reactions were carried out under argon using standard Schlenk techniques. Boron trichloride (1.0 M solution in dichloromethane, 1.8 mL, for 1a-l) or boron tribromide (1.0 M solution in dichloromethane, 1.8 mL, for 1m-o) was added to a stirred solution of triarylstibane 1a-o (0.5 mmol) in dichloromethane (0.5 mL) at 0 C. The mixture was stirred for 2 h at 0 C (for 1a-l) or 4 h at room temperature (for 1m) or 24 h at room temperature (for 1n and 1o). The solvent was removed under reduced pressure at room temperature and the residual oil was dissolved in methanol (1.5 mL). After the mixture was stirred for 30 min, 2,2-dimethyl-1,3-propanediol (5.0 mmol) was added and the stirring was continued for 1 h. The solvent was removed under reduced pressure. The residue was purified on silica gel column chromatography (hexane: CH2Cl2) to give arylboronate 3. The products were confirmed by comparison of NMR data and MS spectra with that in the literature.
  • 61
  • [ 61912-15-0 ]
  • [ 91994-11-5 ]
  • [ 66778-24-3 ]
YieldReaction ConditionsOperation in experiment
81% With chloro(1,5-cyclooctadiene)rhodium(I) dimer; 1,3-bis(adamantan-2-yl)imidazolin-2-yliden chloride; sodium ethanolate; In toluene; at 130℃; for 20h;Sealed tube; Inert atmosphere; General procedure: [RhCl(cod)]2 (7.4 mg, 0.015 mmol), I(2-Ad)·HCl (22 mg, 0.060 mmol), NaOEt (41 mg,0.60 mmol) and toluene (0.40 mL) were added to a 10 mL sample vial with a Teflonsealed screwcap in a glovebox filled with nitrogen, and the resulting mixture was stirredfor 10 min. Naphthalen-2-yl diisopropylcarbamate (10, 81 mg, 0.30 mmol),5,5-dimethyl-2-(p-tolyl)-1,3,2-dioxaborinane (4b, 92 mg, 0.45 mmol) and toluene (0.60mL) were then added to the vial, and the resulting mixture was sealed in the vessel andheated at 130 C for 20 h on an aluminum block. The mixture was then cooled to roomtemperature and purified directly by flash column chromatography over silica gel(eluent: hexane/EtOAc = 10:1) to give 2-(p-tolyl)naphthalene (38, 64 mg, 98%) as awhite solid.
  • 62
  • [ 92197-18-7 ]
  • [ 91994-11-5 ]
  • [ 6863-97-4 ]
  • 63
  • [ 51339-03-8 ]
  • [ 91994-11-5 ]
  • [ 10219-30-4 ]
  • 64
  • N,N-dimethyl-2-methoxy-1-naphthamide [ No CAS ]
  • [ 91994-11-5 ]
  • [ 1415045-96-3 ]
  • 65
  • [ 404574-87-4 ]
  • [ 91994-11-5 ]
  • [ 1415046-59-1 ]
  • 66
  • N,N-dimethyl-1-methoxy-2-naphthamide [ No CAS ]
  • [ 91994-11-5 ]
  • [ 1415045-83-8 ]
  • 67
  • [ 17763-67-6 ]
  • [ 917-57-7 ]
  • [ 91994-11-5 ]
  • (R)-2-phenyl-1-(o-tolyl)ethan-1-ol [ No CAS ]
  • 68
  • [ 13652-11-4 ]
  • [ 91994-11-5 ]
  • [ 1010720-58-7 ]
  • 69
  • tert-butyl methyl(2-methylbenzoyl)carbamate [ No CAS ]
  • [ 201733-56-4 ]
  • [ 91994-11-5 ]
  • 71
  • [ 42101-92-8 ]
  • [ 91994-11-5 ]
  • [ 342404-31-3 ]
  • 72
  • [ 110590-81-3 ]
  • [ 91994-11-5 ]
  • N,N’-bis(1-ethylpropyl)-2,5,8,11-tetrakis(o-methylphenyl)-perylene-3,4:9,10-tetracarboxylic acid diimide [ No CAS ]
  • 73
  • [ 824-54-4 ]
  • [ 91994-11-5 ]
  • 2',5-dimethyl-[1,1'-biphenyl]-2-carbaldehyde [ No CAS ]
  • 75
  • [ 91994-11-5 ]
  • N,2',5-trimethyl-[1,1'-biphenyl]-2-carboxamide [ No CAS ]
  • 78
  • [ 91994-11-5 ]
  • 4-methoxy-N,2'-dimethyl-[1,1'-biphenyl]-2-carboxamide [ No CAS ]
  • 80
  • [ 91994-11-5 ]
  • 7-methoxy-N-methylphenanthren-9-amine [ No CAS ]
  • 81
  • [ 7507-86-0 ]
  • [ 91994-11-5 ]
  • 4-methoxy-2'-methyl-[1,1'-biphenyl]-2-carbaldehyde [ No CAS ]
  • 82
  • [ 447-60-9 ]
  • [ 91994-11-5 ]
  • C15H10F3N [ No CAS ]
  • 83
  • [ 109-09-1 ]
  • [ 91994-11-5 ]
  • [ 10273-89-9 ]
  • 84
  • [ 629-27-6 ]
  • [ 201230-82-2 ]
  • [ 91994-11-5 ]
  • 1-(o-tolyl)nonan-1-one [ No CAS ]
  • 85
  • [ 1316859-98-9 ]
  • [ 91994-11-5 ]
  • C14H13NO2 [ No CAS ]
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