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[ CAS No. 124-07-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 124-07-2
Chemical Structure| 124-07-2
Chemical Structure| 124-07-2
Structure of 124-07-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 124-07-2 ]

CAS No. :124-07-2 MDL No. :MFCD00004429
Formula : C8H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WWZKQHOCKIZLMA-UHFFFAOYSA-N
M.W : 144.21 Pubchem ID :379
Synonyms :
Caprylic acid;C8:0 Fatty acid;Octylic acid;Octoic acid;Octic acid;Caprylsaeure
Chemical Name :n-Octanoic Acid

Calculated chemistry of [ 124-07-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.34
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) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.793 mg/ml ; 0.0055 mol/l
Class : Soluble
Log S (Ali) : -3.5
Solubility : 0.0457 mg/ml ; 0.000317 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.3 mg/ml ; 0.00899 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 124-07-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 124-07-2 ]

* 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 [ 124-07-2 ]
  • Downstream synthetic route of [ 124-07-2 ]

[ 124-07-2 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 124-07-2 ]
  • [ 3296-90-0 ]
Reference: [1] Patent: US4154966, 1979, A,
  • 2
  • [ 124-07-2 ]
  • [ 1659-31-0 ]
Reference: [1] Tetrahedron Letters, 1984, vol. 25, # 43, p. 4943 - 4946
[2] Tetrahedron Letters, 1984, vol. 25, # 43, p. 4943 - 4946
  • 3
  • [ 56-23-5 ]
  • [ 124-07-2 ]
  • [ 7726-95-6 ]
  • [ 629-04-9 ]
Reference: [1] Patent: US2176181, 1936, ,
[2] Chemische Berichte, 1942, vol. 75, p. 294
[3] Patent: US2176181, 1936, ,
[4] Chemische Berichte, 1942, vol. 75, p. 294
[5] DRP/DRBP Org.Chem.,
[6] DRP/DRBP Org.Chem.,
  • 4
  • [ 111-11-5 ]
  • [ 7377-03-9 ]
  • [ 124-07-2 ]
YieldReaction ConditionsOperation in experiment
84% With hydroxylamine nitrate; sodium hydroxide In methanol at 0 - 50℃; for 3 h; 44 g of sodium hydroxide (1.1 mol) was added portionwise at 0 to 10 ° C to a solution containing 53 g of hydroxylamine nitrate (0.55 mol) And 200 mL of methanol in the reaction flask. After all the addition of sodium hydroxide was added, the reaction was continued for 30 minutes. 79 g of methyl octanoate (0.5 mol) was added dropwise to the reaction flask over 30 minutes, and then the temperature was raised to 50 ° C and reacted for 2 hours. After the reaction, drop to the room Warm, filtered to obtain by-product of sodium nitrate, and then distilled to remove methanol (GC showed a small amount of methyl octanoate), the temperature dropped to 0 , And then slowly add 5percent nitric acid, adjust the pH value of 3 to 4, precipitation of solid, filter, filter cake dried octanoyl hydroxamic acid 67g, the yield 84percent
Reference: [1] Patent: CN106588697, 2017, A, . Location in patent: Paragraph 0016-0017
  • 5
  • [ 124-07-2 ]
  • [ 7377-03-9 ]
Reference: [1] Monatshefte fur Chemie, 2000, vol. 131, # 6, p. 549 - 569
[2] Journal of Biological Chemistry, 1945, vol. 161, p. 416
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 7, p. 1624 - 1626
  • 6
  • [ 106-32-1 ]
  • [ 7377-03-9 ]
  • [ 124-07-2 ]
Reference: [1] Monatshefte fur Chemie, 2000, vol. 131, # 6, p. 549 - 569
  • 7
  • [ 124-07-2 ]
  • [ 25561-30-2 ]
  • [ 354-38-1 ]
  • [ 55982-15-5 ]
Reference: [1] Environmental Science and Technology, 1998, vol. 32, # 16, p. 2357 - 2370
  • 8
  • [ 124-07-2 ]
  • [ 68-12-2 ]
  • [ 1118-92-9 ]
YieldReaction ConditionsOperation in experiment
68% With di-tert-butyl peroxide; copper(II) bis(trifluoromethanesulfonate) In 1,2-dichloro-ethane at 130℃; for 12 h; Sealed tube General procedure: A 50 mL sealed tube (with a Teflon high pressure valve) equipped with a magnetic stir bar was charged with Cu(OTf)2 (0.05 mmol), followed by carboxylic acid (0.5 mmol), formamide (2.0 mmol), tert-butyl peroxide (DTBP, 1 mmol), and DCE (1 mL). After the reaction mixture was stirred at 130 °C for 12 h, it was allowed to cool to ambient temperature. The reaction mixture was diluted with ethyl acetate, and then filtered through a small pad of Celite. The filtrate was washed with saturated aqueous NaHCO3 (5 mL) and brine (5 mL, twice). The organic phase was dried (Na2SO4) and concentrated in vacuo. The residue was purified by silica gel preparative TLC to give the corresponding product.
Reference: [1] Chinese Chemical Letters, 2015, vol. 26, # 1, p. 11 - 14
  • 9
  • [ 124-07-2 ]
  • [ 124-40-3 ]
  • [ 1118-92-9 ]
Reference: [1] Journal of the American Chemical Society, 1937, vol. 59, p. 402
  • 10
  • [ 124-07-2 ]
  • [ 6304-39-8 ]
Reference: [1] Monatshefte fur Chemie, 2000, vol. 131, # 6, p. 549 - 569
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2010, vol. 49, # 4, p. 526 - 531
[3] Russian Journal of Applied Chemistry, 1998, vol. 71, # 2, p. 302 - 306
[4] Journal of Heterocyclic Chemistry, 2010, vol. 47, # 4, p. 838 - 845
[5] European Journal of Medicinal Chemistry, 2015, vol. 96, p. 330 - 339
[6] BioMetals, 2017, vol. 30, # 6, p. 841 - 857
  • 11
  • [ 112-62-9 ]
  • [ 124-07-2 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
Reference: [1] Patent: WO2011/80297, 2011, A1, . Location in patent: Page/Page column 11-12
  • 12
  • [ 112-62-9 ]
  • [ 124-07-2 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
  • [ 112-39-0 ]
  • [ 112-61-8 ]
Reference: [1] Patent: US2012/302778, 2012, A1, . Location in patent: Page/Page column 4
  • 13
  • [ 95-14-7 ]
  • [ 124-07-2 ]
  • [ 58068-80-7 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: With 1,3,5-trichloro-2,4,6-triazine; triethylamine In dichloromethane at 0℃; for 0.5 h;
Stage #2: at 0 - 25℃; for 1 h;
General procedure: To a solution of 0.024 g TCT (0.130 mmol) in 2 cm3CH2Cl2 was added 0.033 g triethylamine (0.325 mmol) at0 C and the resulting mixture was stirred for 5 min.Carboxylic acid (0.271 mmol) was then added with continuouslystirring for 10 min. Subsequently, to this mixturewas added 0.032 g 1H-benzotriazole (0.271 mmol) and thesolution was allowed to warm up to room temperature andstirred until completion of the reaction based on TLCanalysis. The crude reaction mixture was extracted withsaturated NaHCO3, then washed with 1 M HCl and water.The combined organic layer was dried over anhydroussodium sulfate and concentrated under reduced pressure toafford the product. All known products were characterizedby 1H and 13C NMR and their spectroscopic data wereconsistent with those reported in literature
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 32, p. 7109 - 7112
[2] Monatshefte fur Chemie, 2015, vol. 146, # 6, p. 959 - 963
  • 14
  • [ 124-07-2 ]
  • [ 491833-28-4 ]
  • [ 491833-29-5 ]
Reference: [1] Patent: WO2017/68496, 2017, A1, . Location in patent: Page/Page column 33; 34; 35
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