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[ CAS No. 13490-70-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13490-70-5
Chemical Structure| 13490-70-5
Chemical Structure| 13490-70-5
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Product Details of [ 13490-70-5 ]

CAS No. :13490-70-5 MDL No. :MFCD20483331
Formula : C12H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DAOGRNTZCLFPNH-UHFFFAOYSA-N
M.W : 192.25 Pubchem ID :11665557
Synonyms :

Calculated chemistry of [ 13490-70-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.95
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 2.86
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.143 mg/ml ; 0.000742 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0491 mg/ml ; 0.000255 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.179 mg/ml ; 0.000929 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 13490-70-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13490-70-5 ]

* 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 [ 13490-70-5 ]

[ 13490-70-5 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 124-38-9 ]
  • [ 1688-17-1 ]
  • [ 13490-70-5 ]
YieldReaction ConditionsOperation in experiment
(i) Mg, THF, (ii) /BRN= 1900390/; Multistep reaction;
(i) Mg, (ii) /BRN= 1900390/; Multistep reaction;
With magnesium; methyl iodide 1.) THF, ether, reflux, 1 h, 2.) 0 deg C, 1 h; Yield given. Multistep reaction;
Stage #1: 1-chloro-2,2-dimethyl-1-phenylpropane With magnesium In tetrahydrofuran Inert atmosphere; Reflux; Stage #2: carbon dioxide In tetrahydrofuran at 0℃; for 1h; Inert atmosphere;

  • 4
  • [ 67-56-1 ]
  • [ 13490-70-5 ]
  • [ 71214-37-4 ]
YieldReaction ConditionsOperation in experiment
With boron trifluoride methanol complex for 8h; Heating;
  • 5
  • [ 57768-77-1 ]
  • [ 13490-70-5 ]
YieldReaction ConditionsOperation in experiment
With H2O In water; acetonitrile at 25℃; var. pH and μ;
  • 7
  • [ 5153-67-3 ]
  • [ 677-22-5 ]
  • [ 13490-70-5 ]
YieldReaction ConditionsOperation in experiment
49% With sulfuric acid THF, -20 deg C, 10 min; THF, water, 0 deg C, 30 min;
21 % Spectr. Stage #1: nitrostyrene; tert-butylmagnesium chloride at -20℃; for 0.166667h; Stage #2: With sulfuric acid for 0.5h; ice cooling;
YieldReaction ConditionsOperation in experiment
Spaltung in opt. akt. Antipoden m. (+)-α-Phenyl-ethylamin;
Spaltung in opt. akt. Antipoden m. (-)-α-Phenyl-ethylamin;
  • 9
  • methylammonium carbonate [ No CAS ]
  • [ 13490-70-5 ]
  • 10
  • [ 31469-23-5 ]
  • [ 13490-70-5 ]
YieldReaction ConditionsOperation in experiment
75% Stage #1: 2-(tert-butyl)-1,1-bis(trimethylsilyloxy)ethene; benzenetricarbonylchromium With potassium <i>tert</i>-butylate In tetrahydrofuran; N,N-dimethyl-formamide at -35℃; for 2h; Stage #2: With iodine at -70 - 20℃;
  • 11
  • [ 110-89-4 ]
  • [ 13490-70-5 ]
  • 1-(3,3-dimethyl-2-phenylbutanoyl)piperidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: (+/-)-α-tert-butylphenylacetic acid With polymer-supported N,N',N'-trimethylfluoroformamidinium*PF6; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 0.5h; Stage #2: piperidine In dichloromethane at 20℃; for 12h;
  • 12
  • [ 938-16-9 ]
  • [ 13490-70-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 100 percent / NaBH4 / ethanol; methanol / 2 h 2: 72 percent / SOCl2 / 23 °C 3: 1.) Mg, methyl iodide / 1.) THF, ether, reflux, 1 h, 2.) 0 deg C, 1 h
  • 13
  • [ 1007-26-7 ]
  • [ 13490-70-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 72 percent / SOCl2 / 23 °C 2: 1.) Mg, methyl iodide / 1.) THF, ether, reflux, 1 h, 2.) 0 deg C, 1 h
  • 14
  • [ 13490-70-5 ]
  • [ 27561-40-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: SOCl2 / 1.5 h / Heating 2: 82 percent / concd. NH4OH / diethyl ether / 0 °C 3: LiAlH4 / diethyl ether / 20 h
  • 15
  • [ 13490-70-5 ]
  • [ 100366-87-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: SOCl2 / 1.5 h / Heating 2: 82 percent / concd. NH4OH / diethyl ether / 0 °C
  • 16
  • [ 13490-70-5 ]
  • [ 100366-88-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: SOCl2 / 1.5 h / Heating 2: 82 percent / concd. NH4OH / diethyl ether / 0 °C 3: LiAlH4 / diethyl ether / 20 h 4: 72 percent / acetyl chloride / ethyl acetate / Heating
  • 17
  • [ 13490-70-5 ]
  • [ 100366-80-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: SOCl2 / 1.5 h / Heating 2: 82 percent / concd. NH4OH / diethyl ether / 0 °C 3: LiAlH4 / diethyl ether / 20 h 4: 72 percent / acetyl chloride / ethyl acetate / Heating 5: NaBH4, methanesulfonic acid
  • 18
  • [ 13490-70-5 ]
  • [ 100366-85-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: SOCl2 / 1.5 h / Heating 2: 82 percent / concd. NH4OH / diethyl ether / 0 °C 3: LiAlH4 / diethyl ether / 20 h 4: 72 percent / acetyl chloride / ethyl acetate / Heating 5: NaBH4, methanesulfonic acid 6: polyphosphoric acid / 100 °C
  • 19
  • [ 13490-70-5 ]
  • [ 100366-86-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: SOCl2 / 1.5 h / Heating 2: 82 percent / concd. NH4OH / diethyl ether / 0 °C 3: LiAlH4 / diethyl ether / 20 h 4: 72 percent / acetyl chloride / ethyl acetate / Heating 5: NaBH4, methanesulfonic acid 6: polyphosphoric acid / 100 °C
  • 20
  • [ 13490-70-5 ]
  • [ 133658-82-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: SOCl2 / CCl4 / 25 °C 2: 98 percent / Br2 / CCl4 / Heating
  • 21
  • [ 13490-70-5 ]
  • [ 57768-77-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: SOCl2 / CCl4 / 25 °C 2: 98 percent / Br2 / CCl4 / Heating 3: 59 percent / activated Zn dust / tetrahydrofuran / 10 h / Heating
  • 22
  • [ 13490-70-5 ]
  • [ 133659-00-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: SOCl2 / CCl4 / 25 °C 2: 98 percent / Br2 / CCl4 / Heating 3: 59 percent / activated Zn dust / tetrahydrofuran / 10 h / Heating 4: 1.) THF, -78 deg C, 5 h, 2.) THF, 0 to 25 deg C, 25 deg C (2 h)
  • 23
  • [ 13490-70-5 ]
  • [ 133659-01-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: SOCl2 / CCl4 / 25 °C 2: 98 percent / Br2 / CCl4 / Heating 3: 59 percent / activated Zn dust / tetrahydrofuran / 10 h / Heating 4: 1.) THF, -78 deg C, 5 h, 2.) THF, 0 to 25 deg C, 25 deg C (2 h)
  • 24
  • [ 13490-70-5 ]
  • [ 82372-89-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: 15.9 g
  • 25
  • [ 13490-70-5 ]
  • [ 100702-91-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 2: 15.9 g 3: 31.2 percent / tetrahydrofuran / 3 h / Heating 4: 0.160 g / Na, NH3 / tetrahydrofuran; ethanol / 25 °C
  • 26
  • [ 13490-70-5 ]
  • [ 82323-53-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 2: 15.9 g 3: 31.2 percent / tetrahydrofuran / 3 h / Heating
  • 27
  • [ 13490-70-5 ]
  • [ 71214-37-4 ]
  • 28
  • [ 3835-64-1 ]
  • [ 13490-70-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: SOCl2 2: (i) Mg, THF, (ii) /BRN= 1900390/
Multi-step reaction with 2 steps 1.1: thionyl chloride / 2 h / Reflux; Inert atmosphere 2.1: magnesium / tetrahydrofuran / Inert atmosphere; Reflux 2.2: 1 h / 0 °C / Inert atmosphere
  • 29
  • [ 630-19-3 ]
  • [ 13490-70-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 2.1: thionyl chloride / 2 h / Reflux; Inert atmosphere 3.1: magnesium / tetrahydrofuran / Inert atmosphere; Reflux 3.2: 1 h / 0 °C / Inert atmosphere
  • 30
  • [ 100-58-3 ]
  • [ 13490-70-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere 2.1: thionyl chloride / 2 h / Reflux; Inert atmosphere 3.1: magnesium / tetrahydrofuran / Inert atmosphere; Reflux 3.2: 1 h / 0 °C / Inert atmosphere
  • 31
  • [ 13490-70-5 ]
  • C11H15N3 [ No CAS ]
  • C11H15N3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: dmap / dichloromethane; water / 0.17 h / 0 °C / Inert atmosphere 1.2: 1.5 h / 0 °C / Inert atmosphere 2.1: iron(II) triflate; C58H62N2O3; trimethylsilylazide / tetrahydrofuran / 12 h / 20 °C / Schlenk technique; Inert atmosphere
  • 32
  • [ 75-91-2 ]
  • [ 13490-70-5 ]
  • C16H24O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% Stage #1: tert.-butylhydroperoxide; (+/-)-α-tert-butylphenylacetic acid With dmap In dichloromethane; water at 0℃; for 0.166667h; Inert atmosphere; Stage #2: With dicyclohexyl-carbodiimide In dichloromethane; water at 0℃; for 1.5h; Inert atmosphere;
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