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[ CAS No. 20074-80-0 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
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Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 20074-80-0
Chemical Structure| 20074-80-0
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Product Details of [ 20074-80-0 ]

CAS No. :20074-80-0 MDL No. :MFCD09753736
Formula : C5H9ClO Boiling Point : -
Linear Structure Formula :- InChI Key :ZNLHWEDEIKEQDK-UHFFFAOYSA-N
M.W : 120.58 Pubchem ID :643048
Synonyms :

Calculated chemistry of [ 20074-80-0 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.14
TPSA : 17.07 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 14.2 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 15.0 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.02
Solubility : 1.16 mg/ml ; 0.00966 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 20074-80-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310+P330-P302+P352-P305+P351+P338+P310 UN#:2810
Hazard Statements:H301-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20074-80-0 ]

* 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 [ 20074-80-0 ]
  • Downstream synthetic route of [ 20074-80-0 ]

[ 20074-80-0 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 14273-86-0 ]
  • [ 20074-80-0 ]
YieldReaction ConditionsOperation in experiment
49 %Spectr.
Stage #1: With diisobutylaluminium hydride In toluene at -78℃; for 4 h;
Stage #2: With hydrogenchloride; water In toluene at -78℃;
Example 53:Synthesis of 5-chloropentanaIO O *~Methyl 5-chloropentanoate 5-chloropentanalReaction:Material Amount mmol Mw equivA Methyl-5-Cl-pentanoate 3.5 mL 23.6 150.61 1B DIBALH 1 mol/L in 3O mL 30 (142.22) 1.27 toluene c toluene 13O mLProcedure:[0593] A solution of Methyl 5-chloropentanoate in toluene (130 mL) was cooled to -78 °C then DIBALH ( 30 mL, 30 mrnol) was added dropwise within 1 h. After three hours of additional stirring at -78°C the reaction was quenched by dropwise addition of 6 N hydrochloric acid (50 mL). The mixture was allowed to warm to rt. The layers were separated and then organic layer was washed with water (2 x), dried (Na2SC>4) and partially evaporated. The 5-chloropentanal was isolated as a clear colorless liquid (49percent by NMR) in toluene. The product solution was stored under argon at 4°C and used in the next step without further purification.
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1962, # 3, p. 497[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1962, # 3, p. 538
[3] Organic and Biomolecular Chemistry, 2005, vol. 3, # 13, p. 2420 - 2430
[4] European Journal of Organic Chemistry, 2011, # 10, p. 1870 - 1879
[5] Organic Letters, 2011, vol. 13, # 15, p. 3988 - 3991
[6] Organic Letters, 2017, vol. 19, # 13, p. 3502 - 3504
[7] Patent: WO2008/137779, 2008, A2, . Location in patent: Page/Page column 271
  • 2
  • [ 5259-98-3 ]
  • [ 20074-80-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 46, p. 10953 - 10962
[2] Bulletin of the Korean Chemical Society, 2010, vol. 31, # 3, p. 588 - 594
[3] Liebigs Annalen der Chemie, 1993, # 7, p. 771 - 776
[4] Journal of Organic Chemistry, 1997, vol. 62, # 26, p. 9192 - 9202
[5] Synlett, 2000, # 9, p. 1336 - 1338
[6] Chemical Communications, 2004, # 16, p. 1830 - 1831
[7] Journal of the American Chemical Society, 2006, vol. 128, # 5, p. 1472 - 1473
[8] Synthesis, 2006, # 4, p. 687 - 691
[9] Patent: US2004/167167, 2004, A1, . Location in patent: Page/Page column 38
[10] Organic and Biomolecular Chemistry, 2007, vol. 5, # 22, p. 3614 - 3622
[11] Patent: EP1224173, 2005, B1, . Location in patent: Page/Page column 8
[12] RSC Advances, 2015, vol. 5, # 24, p. 18894 - 18908
[13] Journal of the American Chemical Society, 2015, vol. 137, # 30, p. 9523 - 9526
[14] RSC Advances, 2016, vol. 6, # 41, p. 35008 - 35013
  • 3
  • [ 14267-92-6 ]
  • [ 5891-21-4 ]
  • [ 20074-80-0 ]
Reference: [1] Angewandte Chemie - International Edition, 1998, vol. 37, # 20, p. 2867 - 2869
[2] Angewandte Chemie - International Edition, 1998, vol. 37, # 20, p. 2867 - 2869
  • 4
  • [ 6280-87-1 ]
  • [ 20074-80-0 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 10, p. 2002 - 2009
  • 5
  • [ 5259-98-3 ]
  • [ 78999-24-3 ]
  • [ 20074-80-0 ]
Reference: [1] Patent: US5081287, 1992, A,
  • 6
  • [ 96-41-3 ]
  • [ 20074-80-0 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1988, vol. 37, p. 2289 - 2293[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1988, # 11, p. 2538 - 2542
  • 7
  • [ 19141-74-3 ]
  • [ 20074-80-0 ]
Reference: [1] Tetrahedron Letters, 1971, p. 13 - 16
  • 8
  • [ 96-41-3 ]
  • [ 110-62-3 ]
  • [ 20074-80-0 ]
  • [ 1119-46-6 ]
  • [ 120-92-3 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1984, vol. 33, # 6, p. 1235 - 1239[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1984, # 6, p. 1345 - 1348
  • 9
  • [ 96-41-3 ]
  • [ 20074-80-0 ]
  • [ 1119-46-6 ]
  • [ 120-92-3 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1984, vol. 33, # 6, p. 1235 - 1239[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1984, # 6, p. 1345 - 1348
  • 10
  • [ 113832-57-8 ]
  • [ 109-70-6 ]
  • [ 20074-80-0 ]
Reference: [1] Journal of Organometallic Chemistry, 1976, vol. 122, p. 123 - 128
[2] Journal of Organic Chemistry, 1981, vol. 46, # 10, p. 2002 - 2009
  • 11
  • [ 142-68-7 ]
  • [ 20074-80-0 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 26, p. 9192 - 9202
  • 12
  • [ 20395-28-2 ]
  • [ 20074-80-0 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 26, p. 9192 - 9202
  • 13
  • [ 194920-87-1 ]
  • [ 20074-80-0 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 31, p. 10883 - 10898
  • 14
  • [ 26939-18-4 ]
  • [ 109-70-6 ]
  • [ 20074-80-0 ]
Reference: [1] Journal of Organic Chemistry, 1973, vol. 38, p. 36 - 56
  • 15
  • [ 109-70-6 ]
  • [ 20074-80-0 ]
Reference: [1] Tetrahedron Letters, 1970, p. 3715 - 3718
  • 16
  • [ 194920-87-1 ]
  • [ 20074-80-0 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 31, p. 10883 - 10898
[2] Tetrahedron, 1997, vol. 53, # 31, p. 10883 - 10898
  • 17
  • [ 20074-80-0 ]
  • [ 107-21-1 ]
  • [ 118336-86-0 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 31, p. 10883 - 10898
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