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[ CAS No. 2104-19-0 ] {[proInfo.proName]}

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Chemical Structure| 2104-19-0
Chemical Structure| 2104-19-0
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Product Details of [ 2104-19-0 ]

CAS No. :2104-19-0 MDL No. :MFCD00004431
Formula : C10H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :VVWPSAPZUZXYCM-UHFFFAOYSA-N
M.W : 202.25 Pubchem ID :75009
Synonyms :

Calculated chemistry of [ 2104-19-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.24
TPSA : 63.6 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 3.04 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (Ali) : -3.07
Solubility : 0.174 mg/ml ; 0.000859 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.37 mg/ml ; 0.00678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.78

Safety of [ 2104-19-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2104-19-0 ]

* 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 [ 2104-19-0 ]
  • Downstream synthetic route of [ 2104-19-0 ]

[ 2104-19-0 ] Synthesis Path-Upstream   1~36

  • 1
  • [ 2104-19-0 ]
  • [ 661-19-8 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2002, vol. 41, # 8, p. 1724 - 1726
  • 2
  • [ 1732-10-1 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 15, p. 1713 - 1714
[2] Acta Chemica Scandinavica, 1998, vol. 52, # 6, p. 672 - 682
[3] Synthetic Communications, 1987, vol. 17, # 11, p. 1339 - 1348
[4] Synthetic Communications, 1995, vol. 25, # 5, p. 739 - 742
[5] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1988, vol. 37, # 7, p. 1514[6] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1988, # 7, p. 1696
[7] Journal of Labelled Compounds and Radiopharmaceuticals, 2016, p. 531 - 542
[8] Australian Journal of Chemistry, 1995, vol. 48, # 11, p. 1893 - 1898
[9] Pharmazie, 1989, vol. 44, # 11, p. 758 - 760
[10] Russian Journal of Organic Chemistry, 2000, vol. 36, # 7, p. 982 - 995
[11] Patent: US2011/65954, 2011, A1, . Location in patent: Page/Page column 4-5
[12] Patent: EP2295403, 2011, A1, . Location in patent: Page/Page column 10
  • 3
  • [ 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
  • 4
  • [ 112-62-9 ]
  • [ 123-99-9 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
Reference: [1] Patent: US2012/245375, 2012, A1, . Location in patent: Page/Page column 4-5
  • 5
  • [ 24753-49-9 ]
  • [ 123-99-9 ]
  • [ 2104-19-0 ]
Reference: [1] Patent: WO2013/92353, 2013, A1, . Location in patent: Page/Page column 8
  • 6
  • [ 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
  • 7
  • [ 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
  • 8
  • [ 75949-34-7 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of the American Oil Chemists' Society, 1995, vol. 72, # 9, p. 1083 - 1085
  • 9
  • [ 1115-01-1 ]
  • [ 2566-91-8 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
Reference: [1] Patent: WO2007/39481, 2007, A1, . Location in patent: Page/Page column 6
[2] Patent: WO2007/39481, 2007, A1, . Location in patent: Page/Page column 7
  • 10
  • [ 624-17-9 ]
  • [ 2104-19-0 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1988, vol. 37, # 7, p. 1514[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1988, # 7, p. 1696
  • 11
  • [ 67-56-1 ]
  • [ 123-99-9 ]
  • [ 1732-10-1 ]
  • [ 2104-19-0 ]
Reference: [1] Arkiv foer Kemi, 1949, vol. 26 A, # 19, p. 10
[2] Journal of the American Chemical Society, 1982, vol. 104, # 14, p. 3990 - 3997
  • 12
  • [ 67-56-1 ]
  • [ 123-99-9 ]
  • [ 1732-10-1 ]
  • [ 2104-19-0 ]
Reference: [1] Green Chemistry, 2016, vol. 18, # 21, p. 5764 - 5768
[2] Helvetica Chimica Acta, 1926, vol. 9, p. 265
  • 13
  • [ 123-99-9 ]
  • [ 623-42-7 ]
  • [ 2104-19-0 ]
Reference: [1] Synthesis, 1998, # 12, p. 1793 - 1802
  • 14
  • [ 1115-01-1 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[2] ChemSusChem, 2018, vol. 11, # 19, p. 3431 - 3437
  • 15
  • [ 123-99-9 ]
  • [ 2104-19-0 ]
Reference: [1] Russian Journal of Organic Chemistry, 2000, vol. 36, # 7, p. 982 - 995
[2] Synthetic Communications, 1987, vol. 17, # 11, p. 1339 - 1348
[3] Patent: EP2295403, 2011, A1,
[4] Journal of Labelled Compounds and Radiopharmaceuticals, 2016, p. 531 - 542
  • 16
  • [ 2566-91-8 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
[2] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
  • 17
  • [ 67-56-1 ]
  • [ 123-99-9 ]
  • [ 2104-19-0 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 30, p. 3701 - 3704
  • 18
  • [ 25601-41-6 ]
  • [ 64-18-6 ]
  • [ 2104-19-0 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
  • 19
  • [ 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
  • 20
  • [ 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
  • 21
  • [ 112-62-9 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1928, vol. 50, p. 1754
  • 22
  • [ 1115-01-1 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
  • [ 7108-68-1 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
  • 23
  • [ 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
  • 24
  • [ 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
  • 25
  • [ 34957-73-8 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of the American Oil Chemists' Society, 1995, vol. 72, # 9, p. 1083 - 1085
  • 26
  • [ 123-99-9 ]
  • [ 1732-10-1 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1974, vol. 17, # 6, p. 620 - 624
  • 27
  • [ 2566-91-8 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
  • [ 7108-68-1 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
  • 28
  • [ 186581-53-3 ]
  • [ 123-99-9 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1985, vol. 107, # 5, p. 1365 - 1369
  • 29
  • [ 112-62-9 ]
  • [ 124-19-6 ]
  • [ 111-11-5 ]
  • [ 112-05-0 ]
  • [ 1931-63-1 ]
  • [ 2104-19-0 ]
Reference: [1] Physical Chemistry Chemical Physics, 2014, vol. 16, # 26, p. 13220 - 13228
  • 30
  • [ 7108-21-6 ]
  • [ 112-05-0 ]
  • [ 2104-19-0 ]
Reference: [1] ChemSusChem, 2018, vol. 11, # 19, p. 3431 - 3437
  • 31
  • [ 1120-32-7 ]
  • [ 2104-19-0 ]
  • [ 7108-68-1 ]
  • [ 113482-53-4 ]
  • [ 113482-54-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1987, vol. 26, # 1-12, p. 870 - 872
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1987, vol. 26, # 1-12, p. 870 - 872
  • 32
  • [ 1931-63-1 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1926, vol. 48, p. 1087
[2] Journal of the American Chemical Society, 1926, vol. 48, p. 1087
  • 33
  • [ 112-62-9 ]
  • [ 124-19-6 ]
  • [ 112-05-0 ]
  • [ 1931-63-1 ]
  • [ 2104-19-0 ]
  • [ 1115-01-1 ]
  • [ 7297-29-2 ]
  • [ 7108-21-6 ]
  • [ 2566-91-8 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
  • 34
  • [ 112-62-9 ]
  • [ 64-19-7 ]
  • [ 2104-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1928, vol. 50, p. 1754
  • 35
  • [ 544-72-9 ]
  • [ 1931-63-1 ]
  • [ 2104-19-0 ]
Reference: [1] J.Soc.chem.Ind.Japan Spl., 1935, vol. 38, p. 183[2] Chem. Zentralbl., 1936, vol. 107, # II, p. 392
  • 36
  • [ 2104-19-0 ]
  • [ 50816-19-8 ]
Reference: [1] Chemistry of Natural Compounds, 1990, vol. 26, # 4, p. 455 - 457[2] Khimiya Prirodnykh Soedinenii, 1990, # 4, p. 537 - 539
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