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[ CAS No. 5558-04-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5558-04-3
Chemical Structure| 5558-04-3
Chemical Structure| 5558-04-3
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Product Details of [ 5558-04-3 ]

CAS No. :5558-04-3 MDL No. :MFCD00019243
Formula : C11H14O Boiling Point : -
Linear Structure Formula :- InChI Key :ODESSVLMCLJHHD-UHFFFAOYSA-N
M.W : 162.23 Pubchem ID :98105
Synonyms :

Calculated chemistry of [ 5558-04-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.57
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.735 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.44 mg/ml ; 0.00888 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.231 mg/ml ; 0.00142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 5558-04-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5558-04-3 ]

* 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 [ 5558-04-3 ]
  • Downstream synthetic route of [ 5558-04-3 ]

[ 5558-04-3 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 108-86-1 ]
  • [ 765-43-5 ]
  • [ 5558-04-3 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 24, p. 6504 - 6507
[2] Journal of Organic Chemistry, 2006, vol. 71, # 24, p. 9057 - 9061
[3] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1291 - 1297[4] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 7, p. 1437 - 1444
[5] Chemische Berichte, 1994, vol. 127, # 4, p. 691 - 696
  • 2
  • [ 3481-02-5 ]
  • [ 917-54-4 ]
  • [ 5558-04-3 ]
Reference: [1] Chemistry Letters, 1997, # 11, p. 1149 - 1150
[2] Journal of Organic Chemistry, 1976, vol. 41, # 19, p. 3067 - 3076
  • 3
  • [ 75-11-6 ]
  • [ 6051-52-1 ]
  • [ 5558-04-3 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 15, p. 3525 - 3532
  • 4
  • [ 3481-02-5 ]
  • [ 557-20-0 ]
  • [ 942-92-7 ]
  • [ 5558-04-3 ]
Reference: [1] Chemistry Letters, 1997, # 11, p. 1149 - 1150
  • 5
  • [ 3481-02-5 ]
  • [ 5558-04-3 ]
Reference: [1] Synthesis, 1996, # 9, p. 1127 - 1130
  • 6
  • [ 765-43-5 ]
  • [ 100-58-3 ]
  • [ 5558-04-3 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 9, p. 2440 - 2444
  • 7
  • [ 917-64-6 ]
  • [ 3481-02-5 ]
  • [ 5558-04-3 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1911, vol. 43, p. 1164[2] Chem. Zentralbl., 1912, vol. 83, # I, p. 1458
[3] Justus Liebigs Annalen der Chemie, 1968, vol. 713, p. 49 - 64
[4] Recueil des Travaux Chimiques des Pays-Bas, 1976, vol. 95, # 3, p. 57 - 66
[5] Israel Journal of Chemistry, 1963, vol. 1, p. 451 - 459
[6] Journal of the American Chemical Society, 1966, vol. 88, # 8, p. 1742 - 1759
  • 8
  • [ 5689-19-0 ]
  • [ 5558-04-3 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 17, p. 6820 - 6826
  • 9
  • [ 765-43-5 ]
  • [ 5558-04-3 ]
Reference: [1] Zhurnal Obshchei Khimii, 1950, vol. 20, p. 581,587; engl. Ausg. S. 613, 618
[2] Journal of the American Chemical Society, 1977, vol. 99, # 2, p. 505 - 509
[3] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1977, vol. 26, p. 113 - 116[4] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1977, vol. 26, p. 132 - 136
  • 10
  • [ 6226-34-2 ]
  • [ 5558-04-3 ]
Reference: [1] Journal fuer Praktische Chemie - Practical Applications and Applied Chemistry (Germany), 1999, vol. 341, # 1, p. 52 - 58
  • 11
  • [ 3481-02-5 ]
  • [ 1009-14-9 ]
  • [ 5558-04-3 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 10, p. 1739 - 1743
  • 12
  • [ 3481-02-5 ]
  • [ 676-58-4 ]
  • [ 5558-04-3 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 17, p. 6820 - 6826
  • 13
  • [ 71-43-2 ]
  • [ 5558-04-3 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1911, vol. 43, p. 1164[2] Chem. Zentralbl., 1912, vol. 83, # I, p. 1458
  • 14
  • [ 825-76-3 ]
  • [ 5558-04-3 ]
  • [ 58368-42-6 ]
Reference: [1] Journal fuer Praktische Chemie - Practical Applications and Applied Chemistry (Germany), 1999, vol. 341, # 1, p. 52 - 58
  • 15
  • [ 825-76-3 ]
  • [ 5558-04-3 ]
Reference: [1] Journal of Organometallic Chemistry, 1978, vol. 156, p. 37 - 44
  • 16
  • [ 3481-02-5 ]
  • [ 75-16-1 ]
  • [ 5558-04-3 ]
Reference: [1] Journal of Organometallic Chemistry, 1978, vol. 156, p. 37 - 44
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