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[ CAS No. 874-60-2 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Chemical Structure| 874-60-2
Chemical Structure| 874-60-2
Structure of 874-60-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 874-60-2 ]

CAS No. :874-60-2 MDL No. :MFCD00000696
Formula : C8H7ClO Boiling Point : -
Linear Structure Formula :- InChI Key :NQUVCRCCRXRJCK-UHFFFAOYSA-N
M.W :154.59 Pubchem ID :13405
Synonyms :

Calculated chemistry of [ 874-60-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.59
TPSA : 17.07 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) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.0923 mg/ml ; 0.000597 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.0807 mg/ml ; 0.000522 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0718 mg/ml ; 0.000465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 874-60-2 ]

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 [ 874-60-2 ]

* 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 [ 874-60-2 ]
  • Downstream synthetic route of [ 874-60-2 ]

[ 874-60-2 ] Synthesis Path-Upstream   1~24

  • 1
  • [ 452-51-7 ]
  • [ 874-60-2 ]
  • [ 4330-21-6 ]
Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 19, p. 5987 - 5997
  • 2
  • [ 874-60-2 ]
  • [ 4330-21-6 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 14, p. 2853 - 2856
  • 3
  • [ 874-60-2 ]
  • [ 40314-06-5 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 17, p. 4688 - 4690
  • 4
  • [ 874-60-2 ]
  • [ 100866-13-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2005, vol. 53, # 4, p. 410 - 418
  • 5
  • [ 24437-41-0 ]
  • [ 874-60-2 ]
  • [ 26171-23-3 ]
Reference: [1] Patent: US3952012, 1976, A,
  • 6
  • [ 933-88-0 ]
  • [ 874-60-2 ]
  • [ 1711-06-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1989, vol. 25, # 11.2, p. 2139 - 2141[2] Zhurnal Organicheskoi Khimii, 1989, vol. 25, # 11, p. 2372 - 2374
  • 7
  • [ 874-60-2 ]
  • [ 6232-88-8 ]
Reference: [1] Canadian Journal of Chemistry, 1957, vol. 35, p. 1561,1562
  • 8
  • [ 874-60-2 ]
  • [ 26496-94-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1757 - 1763
[2] Journal of the Chemical Society, 1928, p. 2576
  • 9
  • [ 874-60-2 ]
  • [ 1642-81-5 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 5152
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 140
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 118
  • 10
  • [ 109-72-8 ]
  • [ 874-60-2 ]
  • [ 1671-77-8 ]
YieldReaction ConditionsOperation in experiment
94 %Chromat.
Stage #1: With morpholine; diisobutylaluminium hydride In tetrahydrofuran; hexane at 0℃; for 0.166667 h; Inert atmosphere
Stage #2: at 0℃; for 0.166667 h;
General procedure: The following experimental procedure for the partial reduction of benzoyl chloride to 1-phenylpentanone is representative. A dry and argon-flushed flask, equipped with a magnetic stirring bar and a septum, was charged with morpholine (0.11 mL, 1.25 mmol) and 10 mL THF. After cooling to 0 °C, DIBALH (1.2 mL, 1.0 M in hexane, 1.2 mmol) was added dropwise and stirred for 3 h at same temperature. To the reaction mixture was slowly added benzoyl chloride (0.116 mL, 1.0 mmol) and stirred for 10 min. Then, n-BuLi (1.25 mL, 1.6 M in hexane, 2.0 mmol) was added and the mixture was stirred for 10 min again. The reaction was stopped by aqueous 1 N HCl (10 mL) and extracted with diethyl ether (2 × 10 mL). The combined organic layers were dried over MgSO4, filtered and concentrated under reduced pressure. Purification of the residue by column chromatography on silica gel yielded 1-phenylpentanone (159 mg, 98percent). All products in Table 3 were confirmed by comparison with NMR data reported in the literature.8
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 24, p. 3199 - 3203
  • 11
  • [ 874-60-2 ]
  • [ 1671-77-8 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 13, p. 1501 - 1503
  • 12
  • [ 42930-39-2 ]
  • [ 874-60-2 ]
  • [ 1671-77-8 ]
Reference: [1] ChemCatChem, 2013, vol. 5, # 4, p. 1011 - 1019
  • 13
  • [ 104-92-7 ]
  • [ 7664-93-9 ]
  • [ 874-60-2 ]
  • [ 16740-73-1 ]
Reference: [1] Patent: US6037488, 2000, A,
  • 14
  • [ 874-60-2 ]
  • [ 34040-64-7 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 5152
  • 15
  • [ 87-69-4 ]
  • [ 874-60-2 ]
  • [ 32634-66-5 ]
Reference: [1] Patent: EP1734037, 2006, A2, . Location in patent: Page/Page column 52-53
  • 16
  • [ 874-60-2 ]
  • [ 4619-20-9 ]
Reference: [1] Synlett, 2015, vol. 26, # 2, p. 228 - 232
  • 17
  • [ 874-60-2 ]
  • [ 2548-29-0 ]
Reference: [1] Canadian Journal of Chemistry, 1965, vol. 43, p. 1880 - 1884
  • 18
  • [ 874-60-2 ]
  • [ 27329-27-7 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 32, p. 9902 - 9905
  • 19
  • [ 874-60-2 ]
  • [ 108052-76-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 3, p. 709 - 715
[2] Patent: WO2011/160084, 2011, A1,
  • 20
  • [ 874-60-2 ]
  • [ 108052-76-2 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 33, p. 11357 - 11360
  • 21
  • [ 6638-79-5 ]
  • [ 874-60-2 ]
  • [ 122334-36-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 4, p. 1415 - 1419
[2] Synlett, 2007, # 18, p. 2841 - 2846
[3] Patent: EP1400518, 2004, A1, . Location in patent: Page 29
[4] Patent: WO2016/192083, 2016, A1, . Location in patent: Page/Page column 55
[5] European Journal of Organic Chemistry, 2018, vol. 2018, # 12, p. 1416 - 1425
[6] Journal of Organic Chemistry, 2017, vol. 82, # 2, p. 1114 - 1126
  • 22
  • [ 874-60-2 ]
  • [ 1117-97-1 ]
  • [ 122334-36-5 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 12, p. 1509 - 1512
  • 23
  • [ 874-60-2 ]
  • [ 101078-51-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 5, p. 820 - 825
  • 24
  • [ 874-60-2 ]
  • [ 1215493-56-3 ]
Reference: [1] Patent: US2012/94971, 2012, A1,
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