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[ CAS No. 17278-74-9 ] {[proInfo.proName]}

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Chemical Structure| 17278-74-9
Chemical Structure| 17278-74-9
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Product Details of [ 17278-74-9 ]

CAS No. :17278-74-9 MDL No. :MFCD19707605
Formula : C14H28O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JOSXCARTDOQGLV-UHFFFAOYSA-N
M.W : 244.37 Pubchem ID :3084276
Synonyms :

Calculated chemistry of [ 17278-74-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 13
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.35
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 3.69
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 3.82
Consensus Log Po/w : 3.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.368 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -4.59
Solubility : 0.0063 mg/ml ; 0.0000258 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0276 mg/ml ; 0.000113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.12

Safety of [ 17278-74-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 17278-74-9 ]

* 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 [ 17278-74-9 ]
  • Downstream synthetic route of [ 17278-74-9 ]

[ 17278-74-9 ] Synthesis Path-Upstream   1~31

  • 1
  • [ 1147745-12-7 ]
  • [ 17278-74-9 ]
YieldReaction ConditionsOperation in experiment
95% With potassium hydroxide In methanol; water at 60℃; for 48 h; A solution of potassium hydroxide (8.60 g, 153 mmol) in water (100 mE) was added to a solution of the above ester (9.20 g, 30.6 mmol) in methanol (100 mE) and the resulting mixture was heated at 60 C for 2 days. The mixture was cooled to room temperature; then it was washed with hexanes (2x70 mE) and concentrated in vacuo. Concentrated hydrochloric acid (32percent, 20 mE, 0.65 mol) was added dropwise and the mixture was extracted with ethyl acetate (2x150 mE). The combined organic layers were dried over anhydrous magnesium sulfate and evaporated to dryness to yield 14-hydroxy-tetradecanoic acid as white solid.10255] Yield: 7.10 g (95percent).RF (5i02, chloroformlmethanol 85:15): 0.50.1H NMR spectrum (300 MHz, CDC13, dH): 3.66(t, J=6.6 Hz, 2H); 2.36 (t, J=7.4 Hz, 2H); 1.72-1.52 (m, 4H); 1.29 (bs, 18H).
Reference: [1] Patent: US2016/289283, 2016, A1, . Location in patent: Paragraph 0254; 0255; 0256; 0257
  • 2
  • [ 86840-72-4 ]
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Reference: [1] Synthesis, 1984, # 3, p. 230 - 231
  • 3
  • [ 57-57-8 ]
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Reference: [1] Chemistry Letters, 1982, p. 569 - 570
  • 4
  • [ 78651-84-0 ]
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Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 4, p. 658 - 661[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 4, p. 755 - 758
  • 5
  • [ 910631-01-5 ]
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Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 20, p. 1438 - 1439
  • 6
  • [ 2777-65-3 ]
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Reference: [1] Synthesis, 1984, # 3, p. 230 - 231
  • 7
  • [ 6308-96-9 ]
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Reference: [1] Synthesis, 1984, # 3, p. 230 - 231
  • 8
  • [ 86244-67-9 ]
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Reference: [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 1-2, p. 49 - 55
  • 9
  • [ 4224-70-8 ]
  • [ 17278-74-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 1-2, p. 49 - 55
  • 10
  • [ 10297-09-3 ]
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Reference: [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 1-2, p. 49 - 55
  • 11
  • [ 18458-50-9 ]
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Reference: [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 1-2, p. 49 - 55
  • 12
  • [ 871-91-0 ]
  • [ 17278-74-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 1-2, p. 49 - 55
  • 13
  • [ 2834-05-1 ]
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Reference: [1] Journal of the Chemical Society, 1963, p. 5889 - 5893
  • 14
  • [ 69945-16-0 ]
  • [ 17278-74-9 ]
Reference: [1] Journal of the Chemical Society, 1963, p. 5889 - 5893
  • 15
  • [ 544-63-8 ]
  • [ 2034-56-2 ]
  • [ 17278-74-9 ]
  • [ 17278-73-8 ]
  • [ 82177-86-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2005, vol. 347, # 7-8, p. 1090 - 1098
  • 16
  • [ 544-63-8 ]
  • [ 16899-08-4 ]
  • [ 17278-74-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2003, vol. 42, # 28, p. 3299 - 3301
[2] Angewandte Chemie - International Edition, 2003, vol. 42, # 28, p. 3299 - 3301
  • 17
  • [ 947-05-7 ]
  • [ 17278-74-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 161 - 168
  • 18
  • [ 71655-36-2 ]
  • [ 17278-74-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 161 - 168
  • 19
  • [ 2009-59-8 ]
  • [ 17278-74-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 161 - 168
  • 20
  • [ 830-13-7 ]
  • [ 17278-74-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 161 - 168
  • 21
  • [ 106753-89-3 ]
  • [ 17278-74-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 161 - 168
  • 22
  • [ 92264-70-5 ]
  • [ 17278-74-9 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 20, p. 1438 - 1439
  • 23
  • [ 19812-63-6 ]
  • [ 17278-74-9 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 20, p. 1438 - 1439
  • 24
  • [ 234082-00-9 ]
  • [ 17278-74-9 ]
Reference: [1] Patent: US2016/289283, 2016, A1,
  • 25
  • [ 106753-91-7 ]
  • [ 17278-74-9 ]
  • [ 106753-93-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 161 - 168
  • 26
  • [ 13362-52-2 ]
  • [ 17278-74-9 ]
Reference: [1] Helvetica Chimica Acta, 1929, vol. 12, p. 478
  • 27
  • [ 116754-58-6 ]
  • [ 17278-74-9 ]
Reference: [1] Helvetica Chimica Acta, 1929, vol. 12, p. 478
  • 28
  • [ 3344-77-2 ]
  • [ 18424-76-5 ]
  • [ 17278-74-9 ]
Reference: [1] Helvetica Chimica Acta, 1929, vol. 12, p. 478
  • 29
  • [ 50515-98-5 ]
  • [ 17278-74-9 ]
Reference: [1] Canadian Journal of Chemistry, 1968, vol. 46, p. 1523 - 1528
  • 30
  • [ 629-59-4 ]
  • [ 17278-74-9 ]
Reference: [1] Canadian Journal of Chemistry, 1968, vol. 46, p. 1523 - 1528
  • 31
  • [ 106541-96-2 ]
  • [ 17278-74-9 ]
Reference: [1] Journal of the Chemical Society, 1963, p. 5889 - 5893
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