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[ CAS No. 112-62-9 ] {[proInfo.proName]}

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Chemical Structure| 112-62-9
Chemical Structure| 112-62-9
Structure of 112-62-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112-62-9 ]

CAS No. :112-62-9 MDL No. :MFCD00009578
Formula : C19H36O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QYDYPVFESGNLHU-KHPPLWFESA-N
M.W : 296.49 Pubchem ID :5364509
Synonyms :
Methyl octadecenoate (cis-9);C18:1 (cis-9) Methyl ester

Calculated chemistry of [ 112-62-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.84
Num. rotatable bonds : 16
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.26
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.75
Log Po/w (XLOGP3) : 7.45
Log Po/w (WLOGP) : 6.2
Log Po/w (MLOGP) : 4.8
Log Po/w (SILICOS-IT) : 6.54
Consensus Log Po/w : 5.95

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.00143 mg/ml ; 0.00000483 mol/l
Class : Moderately soluble
Log S (Ali) : -7.83
Solubility : 0.00000434 mg/ml ; 0.0000000146 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.09
Solubility : 0.00024 mg/ml ; 0.000000811 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.16

Safety of [ 112-62-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P273-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 112-62-9 ]

* 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 [ 112-62-9 ]
  • Downstream synthetic route of [ 112-62-9 ]

[ 112-62-9 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 67-56-1 ]
  • [ 8001-22-7 ]
  • [ 14663-11-7 ]
  • [ 88400-02-6 ]
  • [ 10030-74-7 ]
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  • [ 112-63-0 ]
  • [ 1120-34-9 ]
  • [ 2733-88-2 ]
  • [ 124-10-7 ]
  • [ 112-39-0 ]
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  • [ 112-61-8 ]
  • [ 1120-28-1 ]
  • [ 929-77-1 ]
  • [ 2442-49-1 ]
  • [ 10305-59-6 ]
  • [ 37929-05-8 ]
  • [ 56-81-5 ]
Reference: [1] Patent: WO2007/12190, 2007, A1, . Location in patent: Page/Page column 16-18
  • 2
  • [ 67-56-1 ]
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  • [ 88400-02-6 ]
  • [ 10030-74-7 ]
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  • [ 112-63-0 ]
  • [ 1120-34-9 ]
  • [ 2733-88-2 ]
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  • [ 112-39-0 ]
  • [ 1731-92-6 ]
  • [ 112-61-8 ]
  • [ 1120-28-1 ]
  • [ 929-77-1 ]
  • [ 2442-49-1 ]
  • [ 10305-59-6 ]
  • [ 37929-05-8 ]
  • [ 56-81-5 ]
Reference: [1] Patent: WO2007/12190, 2007, A1, . Location in patent: Page/Page column 13-15
  • 3
  • [ 67-56-1 ]
  • [ 14663-11-7 ]
  • [ 88400-02-6 ]
  • [ 10030-74-7 ]
  • [ 112-62-9 ]
  • [ 112-63-0 ]
  • [ 1120-34-9 ]
  • [ 2733-88-2 ]
  • [ 124-10-7 ]
  • [ 112-39-0 ]
  • [ 1731-92-6 ]
  • [ 112-61-8 ]
  • [ 1120-28-1 ]
  • [ 929-77-1 ]
  • [ 2442-49-1 ]
  • [ 10305-59-6 ]
  • [ 37929-05-8 ]
  • [ 56-81-5 ]
Reference: [1] Patent: WO2007/12190, 2007, A1, . Location in patent: Page/Page column 10-12
  • 4
  • [ 112-62-9 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
  • 5
  • [ 112-62-9 ]
  • [ 3937-56-2 ]
  • [ 143-08-8 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 34, p. 4235 - 4238
[2] Tetrahedron Letters, 1991, vol. 32, # 34, p. 4235 - 4238
[3] Journal of Organic Chemistry, 1989, vol. 54, # 14, p. 3252 - 3254
[4] Journal of Organic Chemistry, 1989, vol. 54, # 14, p. 3252 - 3254
  • 6
  • [ 112-62-9 ]
  • [ 3155-43-9 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 7, p. 1678 - 1684
  • 7
  • [ 112-62-9 ]
  • [ 3155-43-9 ]
  • [ 23155-84-2 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 7, p. 1678 - 1684
  • 8
  • [ 112-62-9 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1989, vol. 111, # 9, p. 3382 - 3390
[2] Journal of the American Chemical Society, 1989, vol. 111, # 9, p. 3382 - 3390
[3] Journal of Organic Chemistry, 1987, vol. 52, # 16, p. 3698 - 3699
[4] Journal of Organic Chemistry, 1987, vol. 52, # 16, p. 3698 - 3699
[5] Journal of the American Chemical Society, 2002, vol. 124, # 15, p. 3824 - 3825
[6] Green Chemistry, 2010, vol. 12, # 10, p. 1726 - 1733
[7] Patent: WO2011/80297, 2011, A1, . Location in patent: Page/Page column 9-10
[8] Patent: US2012/245375, 2012, A1, . Location in patent: Page/Page column 4
[9] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[10] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[11] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[12] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[13] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[14] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[15] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[16] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[17] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[18] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[19] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[20] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[21] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[22] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[23] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[24] Green Chemistry, 2017, vol. 19, # 12, p. 2855 - 2862
  • 9
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  • [ 123-99-9 ]
  • [ 112-05-0 ]
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Reference: [1] Patent: US2012/245375, 2012, A1, . Location in patent: Page/Page column 4-5
  • 10
  • [ 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
  • 11
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  • [ 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
  • 12
  • [ 112-62-9 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
  • [ 2566-91-8 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[2] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
  • 13
  • [ 112-62-9 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
  • [ 1115-01-1 ]
  • [ 2566-91-8 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[2] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[3] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
  • 14
  • [ 112-62-9 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1928, vol. 50, p. 1754
  • 15
  • [ 112-62-9 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
  • [ 7108-68-1 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[2] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[3] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[4] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[5] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[6] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[7] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
  • 16
  • [ 112-62-9 ]
  • [ 124-19-6 ]
  • [ 112-05-0 ]
  • [ 1931-63-1 ]
  • [ 2104-19-0 ]
Reference: [1] Green Chemistry, 2010, vol. 12, # 10, p. 1726 - 1733
  • 17
  • [ 112-62-9 ]
  • [ 124-19-6 ]
  • [ 111-11-5 ]
  • [ 112-05-0 ]
  • [ 1931-63-1 ]
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Reference: [1] Physical Chemistry Chemical Physics, 2014, vol. 16, # 26, p. 13220 - 13228
  • 18
  • [ 112-62-9 ]
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  • [ 112-05-0 ]
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  • [ 1115-01-1 ]
  • [ 7297-29-2 ]
  • [ 7108-21-6 ]
  • [ 2566-91-8 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
  • 19
  • [ 112-62-9 ]
  • [ 64-19-7 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1928, vol. 50, p. 1754
  • 20
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  • [ 107-13-1 ]
  • [ 591769-05-0 ]
Reference: [1] ChemCatChem, 2018, vol. 10, # 13, p. 2868 - 2872
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