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[ CAS No. 6026-75-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6026-75-1
Chemical Structure| 6026-75-1
Chemical Structure| 6026-75-1
Structure of 6026-75-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6026-75-1 ]

CAS No. :6026-75-1 MDL No. :MFCD12153242
Formula : C11H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NINIAUCIBWCJSG-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :12498418
Synonyms :

Calculated chemistry of [ 6026-75-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.74
TPSA : 26.3 Ų

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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.223 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.144 mg/ml ; 0.000809 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0906 mg/ml ; 0.000508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 6026-75-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6026-75-1 ]

* 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 [ 6026-75-1 ]

[ 6026-75-1 ] Synthesis Path-Downstream   1~49

  • 1
  • [ 61751-33-5 ]
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  • [ 102808-15-1 ]
  • 3
  • [ 6026-75-1 ]
  • 3,4-Bis-(3-methoxy-phenyl)-2,5-dimethyl-hexane-3,4-diol [ No CAS ]
  • 4
  • [ 36282-40-3 ]
  • [ 79-30-1 ]
  • [ 6026-75-1 ]
  • 5
  • [ 2403-57-8 ]
  • [ 1711-05-3 ]
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  • 6
  • [ 594-19-4 ]
  • [ 182489-54-9 ]
  • [ 74-88-4 ]
  • [ 6026-75-1 ]
  • Diethyl-carbamic acid 1-(3-methoxy-phenyl)-3,3-dimethyl-butyl ester [ No CAS ]
  • 9
  • [ 6026-75-1 ]
  • [ 2065-66-9 ]
  • α-isopropyl m-methoxystyrene [ No CAS ]
  • 10
  • [ 6026-75-1 ]
  • [ 4009-98-7 ]
  • 1-(1-isopropyl-2-methoxy-vinyl)-3-methoxy-benzene [ No CAS ]
  • 11
  • [ 6026-75-1 ]
  • [ 931583-23-2 ]
  • 12
  • [ 6026-75-1 ]
  • (R)-3-methyl-2-(3-methoxyphenyl)butan-1-ol [ No CAS ]
  • 13
  • [ 6026-75-1 ]
  • (S)-3-methyl-2-(3-methoxyphenyl)butan-1-ol [ No CAS ]
  • 14
  • [ 6026-75-1 ]
  • (S)-3,4-dimethyl-3-(m-methoxyphenyl)-1-pentene [ No CAS ]
  • 15
  • [ 6026-75-1 ]
  • [ 98876-54-1 ]
  • 16
  • [ 6026-75-1 ]
  • [ 98876-53-0 ]
  • 17
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  • [ 98876-57-4 ]
  • 18
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  • [ 102808-07-1 ]
  • 19
  • [ 6026-75-1 ]
  • [ 102808-14-0 ]
  • 20
  • [ 591-31-1 ]
  • [ 6026-75-1 ]
  • 21
  • [ 75-77-4 ]
  • [ 6026-75-1 ]
  • C14H22O2Si [ No CAS ]
  • 22
  • [ 6026-75-1 ]
  • [ 1355253-97-2 ]
  • 23
  • [ 6026-75-1 ]
  • [ 124688-07-9 ]
  • 24
  • [ 867-13-0 ]
  • [ 6026-75-1 ]
  • [ 1427053-97-1 ]
  • [ 1427053-98-2 ]
YieldReaction ConditionsOperation in experiment
27.3%; 30.5% General procedure: A mixture of triethyl phosphonoacetate (5.53 g, 24.7 mmol) in pentane (20 mL) was treated with nBuLi (1.6 M in hexane, 15.4 mL, 24.7 mmol) at 0 C under stirring. The resulting milky solution was stirred at this temperature for 0.5 h. To this solution, m-Methylphenyl isopropyl ketone (4.00 g, 24.7 mmol) was then added at 0 C, and the reaction mixture was gradually warmed to room temperature. The reaction mixture was refluxed at 60 0 C for 4 h, cooled to room temperature and quenched by saturated aqueous Na2CO3 (30 mL). The organic phase was extracted with Et2O, and the organic layer was washed with water and brine, dried over MgSO4, and concentrated in vacuo. The resulting residue was purified by flash chromatography (hexanes : EtOAc = 40:1) to give ethyl (E)-4-methyl-3-m-tolyl-2-pentenoate (1.49 g, 26.0%) and ethyl (Z)-4-methyl-3-m-tolyl-2-pentenoate (1.60 g, 27.9%) as colorless oils.
  • 26
  • [ 6026-75-1 ]
  • [ 1427053-95-9 ]
  • 27
  • [ 6026-75-1 ]
  • [ 1427053-96-0 ]
  • 28
  • [ 1527-89-5 ]
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  • 29
  • C11H15NO [ No CAS ]
  • [ 6026-75-1 ]
  • 30
  • [ 78-82-0 ]
  • potassium 3-methoxyphenyltrifluoroborate [ No CAS ]
  • [ 6026-75-1 ]
  • 34
  • [ 37951-49-8 ]
  • [ 68-12-2 ]
  • [ 6026-75-1 ]
  • 35
  • [ 586-37-8 ]
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  • 36
  • [ 6026-75-1 ]
  • [ 100-52-7 ]
  • [ 1637486-60-2 ]
  • [ 1637486-57-7 ]
  • 37
  • [ 6026-75-1 ]
  • [ 104-88-1 ]
  • [ 1637486-61-3 ]
  • [ 1637486-58-8 ]
  • 38
  • [ 6026-75-1 ]
  • [ 1122-91-4 ]
  • [ 1637486-62-4 ]
  • [ 1637486-59-9 ]
  • 39
  • [ 6026-75-1 ]
  • C11H16O2 [ No CAS ]
  • 40
  • [ 766-85-8 ]
  • [ 78-84-2 ]
  • [ 6026-75-1 ]
  • 41
  • [ 6026-75-1 ]
  • [ 99685-96-8 ]
  • C71H12O2 [ No CAS ]
  • 42
  • [ 6026-75-1 ]
  • [ 171364-80-0 ]
  • methyl 2'-isobutyryl-4'-methoxybiphenyl-4-carboxylate [ No CAS ]
  • 43
  • [ 586-37-8 ]
  • [ 74-88-4 ]
  • [ 6026-75-1 ]
  • 44
  • [ 6026-75-1 ]
  • [ 127-09-3 ]
  • 1-(3-methoxyphenyl)-2-methylpropan-1-one O-acetyl oxime [ No CAS ]
  • 1-(3-methoxyphenyl)-2-methylpropan-1-one O-acetyl oxime [ No CAS ]
  • 45
  • [ 557-93-7 ]
  • [ 591-31-1 ]
  • [ 6026-75-1 ]
  • 46
  • [ 26767-10-2 ]
  • [ 78-84-2 ]
  • [ 6026-75-1 ]
YieldReaction ConditionsOperation in experiment
68% With dipotassium peroxodisulfate; iron(III)-acetylacetonate; di-tert-butyl peroxide; In ethyl acetate; at 120℃; for 12h; Combine 2-(3-methoxyphenyl)-2-oxoacetic acid (36.0 mg, 0.2 mmol), Fe(acac)3 (21.2 mg, 0.06 mmol), isobutyraldehyde (72.0 mg, 1.0 mmol), DTBP (58.5mg, 0.4mmol), K2S2O8 (81.1mg, 0.3mmol) and a stirring rod were put into the reaction tube, ethyl acetate 1mL was added as a solvent, and the reaction tube was closed. Place the reaction tube in an oil bath at 120 C, start stirring, and perform constant temperature reaction for 12 hours. After cooling the reaction mixture to room temperature, the solid residue was filtered through a short silica gel column and washed with 10 mL of ethyl acetate. After evaporating the solvent in vacuo, the crude product was subjected to column chromatography with petroleum ether: ethyl acetate = 70: 1 as the eluent to obtain a pure product. Yellow oil, 68% yield.
  • 47
  • [ 867-13-0 ]
  • [ 6026-75-1 ]
  • C15H20O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: diethoxyphosphoryl-acetic acid ethyl ester With n-butyllithium In hexane at -78 - 0℃; for 1h; Inert atmosphere; Stage #2: 1-(3-methoxyphenyl)-2-methyl-propan-1-one In hexane Inert atmosphere; Reflux;
  • 48
  • [ 6026-75-1 ]
  • [ 4381-25-3 ]
  • [ 1377585-43-7 ]
YieldReaction ConditionsOperation in experiment
62% With N-Bromosuccinimide In tetrachloromethane at 20℃; for 17h; Irradiation;
  • 49
  • [ 67-56-1 ]
  • [ 58824-50-3 ]
  • [ 6026-75-1 ]
YieldReaction ConditionsOperation in experiment
83% With trifuran-2-yl-phosphane; palladium diacetate; lithium tert-butoxide at 130℃; for 24h; Sealed tube; Inert atmosphere;
Same Skeleton Products
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