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[ CAS No. 123-29-5 ] {[proInfo.proName]}

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Chemical Structure| 123-29-5
Chemical Structure| 123-29-5
Structure of 123-29-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 123-29-5 ]

CAS No. :123-29-5 MDL No. :MFCD00009570
Formula : C11H22O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BYEVBITUADOIGY-UHFFFAOYSA-N
M.W : 186.29 Pubchem ID :31251
Synonyms :

Calculated chemistry of [ 123-29-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 9
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.28
TPSA : 26.3 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) : -4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.31
Log Po/w (XLOGP3) : 4.09
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 3.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.196 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -4.35
Solubility : 0.00837 mg/ml ; 0.0000449 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0487 mg/ml ; 0.000261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.03

Safety of [ 123-29-5 ]

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 [ 123-29-5 ]

* 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.

  • Upstream synthesis route of [ 123-29-5 ]
  • Downstream synthetic route of [ 123-29-5 ]

[ 123-29-5 ] Synthesis Path-Upstream   1~35

  • 1
  • [ 25542-62-5 ]
  • [ 628-91-1 ]
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Reference: [1] Angewandte Chemie - International Edition, 2004, vol. 43, # 45, p. 6180 - 6182
  • 2
  • [ 629-27-6 ]
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 123-29-5 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 7, p. 1383 - 1386
[2] Chemistry - A European Journal, 2012, vol. 18, # 30, p. 9415 - 9422
[3] Tetrahedron Letters, 1991, vol. 32, # 36, p. 4733 - 4736
[4] Journal of the American Chemical Society, 1997, vol. 119, # 23, p. 5465 - 5466
  • 3
  • [ 124-19-6 ]
  • [ 64-17-5 ]
  • [ 123-29-5 ]
YieldReaction ConditionsOperation in experiment
78% at 90℃; for 0.5 h; Microwave irradiation General procedure: A 10 mL reaction vessel was charged in air with Pd(PPh3)4 (6 mg, 1 mol percent), aldehyde (0.5 mmol), K2CO3 (207 mg, 1.5 mmol), benzyl chloride (70 μL, 0.6 mmol) and EtOH (1 mL). The vessel was sealed and submitted to microwave irradiation for 30 min at 90 °C, using an initial power of 30 W. (Microwave reactions were carried out with a CEM Discover 300 W monomode microwave instrument. The closed vessels used were special glass tubes with self-sealing septa that controlled pressure with appropriate sensors on the top (outside the vial). The temperature was monitored through a non-contact infrared sensor centrally located beneath the cavity floor.) The mixture was then allowed to cool to room temperature, filtered over a pad of Celite.(R). and rinsed with EtOH (5 mL). The filtrate was concentrated in vacuo and the product was purified by flash chromatography on silica gel (CH2Cl2/hexane).
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 41, p. 5319 - 5322
[2] Synthetic Communications, 2011, vol. 41, # 8, p. 1247 - 1250
[3] Chemistry Letters, 2004, vol. 33, # 7, p. 834 - 835
  • 4
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 135679-21-9 ]
  • [ 123-29-5 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 26, p. 3091 - 3094
  • 5
  • [ 111-66-0 ]
  • [ 109-94-4 ]
  • [ 123-29-5 ]
YieldReaction ConditionsOperation in experiment
94.1 %Chromat. With methanesulfonic acid; bis(acetylacetonato)palladium(II); 1,2-bis[di(t-butyl)phosphinomethyl]benzene In ethanol at 100℃; for 20 h; Autoclave; Inert atmosphere A 100 ml stainless steel autoclave is charged with 19.3 mmol of 1-octene (3 ml), Pd(acac)2, 0.16 mol percent (9.4 mg), 124 tmol of BuPoX (49 mg), 10 ml of ethyl formate, 10 ml of ethanol and 28 j±1 of methanesulphonic acid under a protective gas (argon or nitrogen for example). The autoclave is heated to 120° C., followed by stirring at that temperature for 20 h. The autoclave is subsequently cooled down to room temperature and the residual pressure is released. A 5 ml quantity of isooctane is added to the reaction solution as an internal standard and the mixture is analysed by gas chromatography. The yield of n-product, i.e. ethyl nonanoate, is 94.1percent. The yield of branched products (ethyl 2-methyloc- tanoate, ethyl 2-ethylheptanoate and ethyl 2-propylhex- anoate) is altogether 4.9percent. The total yield of ethyl esters is accordingly 99percent with an n:iso ratio of 95:5.
Reference: [1] ChemSusChem, 2013, vol. 6, # 3, p. 417 - 420
[2] Patent: US2014/309435, 2014, A1, . Location in patent: Paragraph 0060; 0063
  • 6
  • [ 2969-81-5 ]
  • [ 14402-93-8 ]
  • [ 123-29-5 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 1, p. 79 - 85
  • 7
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 2561-21-9 ]
  • [ 111-87-5 ]
  • [ 123-29-5 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 26, p. 3091 - 3094
  • 8
  • [ 7425-53-8 ]
  • [ 72665-98-6 ]
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Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 1, p. 79 - 85
  • 9
  • [ 629-27-6 ]
  • [ 64-17-5 ]
  • [ 929-61-3 ]
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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 13, p. 4320 - 4322
  • 10
  • [ 64-17-5 ]
  • [ 111-83-1 ]
  • [ 929-61-3 ]
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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 13, p. 4320 - 4322
  • 11
  • [ 10031-92-2 ]
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Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 10, p. 2129 - 2131
  • 12
  • [ 215501-36-3 ]
  • [ 123-29-5 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 42, p. 5615 - 5617
  • 13
  • [ 64-17-5 ]
  • [ 36049-78-2 ]
  • [ 63028-01-3 ]
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  • [ 30982-02-6 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 13, p. 4320 - 4322
  • 14
  • [ 17463-01-3 ]
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Reference: [1] Synthetic Communications, 1995, vol. 25, # 21, p. 3395 - 3399
  • 15
  • [ 64-17-5 ]
  • [ 111-66-0 ]
  • [ 201230-82-2 ]
  • [ 123-29-5 ]
  • [ 30982-02-6 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1981, p. 1947 - 1950[2] Zhurnal Obshchei Khimii, 1981, vol. 51, # 10, p. 2266 - 2270
[3] J. Gen. Chem. USSR (Engl. Transl.), 1986, vol. 56, p. 984 - 987[4] Zhurnal Obshchei Khimii, 1986, vol. 56, # 5, p. 1119 - 1123
[5] Organic Letters, 2006, vol. 8, # 26, p. 6103 - 6106
[6] Organometallics, 2013, vol. 32, # 6, p. 2033 - 2036
[7] Nature Chemistry, 2016, vol. 8, # 12, p. 1159 - 1166
[8] Russian Journal of General Chemistry, 2017, vol. 87, # 4, p. 707 - 712[9] Zh. Obshch. Khim., 2017, vol. 87, # 4, p. 574 - 579,6
  • 16
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Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 26, p. 3091 - 3094
  • 17
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 71841-81-1 ]
  • [ 629-27-6 ]
  • [ 929-61-3 ]
  • [ 123-29-5 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 26, p. 3091 - 3094
  • 18
  • [ 111-66-0 ]
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  • [ 30982-02-6 ]
Reference: [1] Patent: US3952034, 1976, A,
  • 19
  • [ 17049-49-9 ]
  • [ 541-41-3 ]
  • [ 123-29-5 ]
  • [ 45130-04-9 ]
Reference: [1] Synlett, 2007, # 6, p. 974 - 976
  • 20
  • [ 64-17-5 ]
  • [ 112-05-0 ]
  • [ 123-29-5 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 1, p. 7 - 11
[2] Journal of Heterocyclic Chemistry, 2003, vol. 40, # 5, p. 905 - 908
[3] Bulletin des Societes Chimiques Belges, 1931, vol. 40, p. 390
[4] Justus Liebigs Annalen der Chemie, 1872, vol. 164, p. 337
[5] Yakugaku Zasshi, 1927, p. 150[6] Chem. Zentralbl., 1928, vol. 99, # I, p. 1643
  • 21
  • [ 629-27-6 ]
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 13, p. 4320 - 4322
  • 22
  • [ 64-17-5 ]
  • [ 111-83-1 ]
  • [ 201230-82-2 ]
  • [ 929-61-3 ]
  • [ 123-29-5 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 13, p. 4320 - 4322
  • 23
  • [ 64-17-5 ]
  • [ 36049-78-2 ]
  • [ 201230-82-2 ]
  • [ 63028-01-3 ]
  • [ 123-29-5 ]
  • [ 30982-02-6 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 13, p. 4320 - 4322
  • 24
  • [ 592-76-7 ]
  • [ 105-36-2 ]
  • [ 123-29-5 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2755 - 2757
  • 25
  • [ 16156-52-8 ]
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 929-61-3 ]
  • [ 123-29-5 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 26, p. 3091 - 3094
[2] Tetrahedron Letters, 1991, vol. 32, # 26, p. 3091 - 3094
  • 26
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  • [ 5187-82-6 ]
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Reference: [1] Journal of the American Chemical Society, 1967, vol. 89, # 25, p. 6804 - 6805
  • 27
  • [ 764-85-2 ]
  • [ 123-29-5 ]
Reference: [1] Tetrahedron Letters, 1980, vol. 21, p. 3147 - 3150
  • 28
  • [ 112-05-0 ]
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Reference: [1] Chinese Journal of Chemistry, 2011, vol. 29, # 10, p. 2153 - 2156
  • 29
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  • [ 74472-23-4 ]
  • [ 134469-06-0 ]
  • [ 123-29-5 ]
Reference: [1] Tetrahedron Letters, 1980, vol. 21, p. 3147 - 3150
  • 30
  • [ 1070-26-4 ]
  • [ 141-52-6 ]
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Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 1108
  • 31
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  • 32
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  • [ 141-78-6 ]
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Reference: [1] Green Chemistry, 2018, vol. 20, # 15, p. 3450 - 3456
  • 33
  • [ 64-17-5 ]
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  • [ 51029-20-0 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1989, # 6, p. 1264 - 1273
  • 34
  • [ 111-62-6 ]
  • [ 10028-15-6 ]
  • [ 141-78-6 ]
  • [ 112-05-0 ]
  • [ 106-32-1 ]
  • [ 123-29-5 ]
  • [ 64-19-7 ]
Reference: [1] Helvetica Chimica Acta, 1944, vol. 27, p. 957
  • 35
  • [ 112-05-0 ]
  • [ 563-17-7 ]
  • [ 123-29-5 ]
Reference: [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1905, vol. <5>14, p. I,467[2] Gazzetta Chimica Italiana, 1906, vol. 36 I, p. 108
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