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[ CAS No. 13651-14-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13651-14-4
Chemical Structure| 13651-14-4
Chemical Structure| 13651-14-4
Structure of 13651-14-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13651-14-4 ]

CAS No. :13651-14-4 MDL No. :MFCD00046742
Formula : C9H12O Boiling Point : -
Linear Structure Formula :- InChI Key :ZQQIVMXQYUZKIQ-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :96208
Synonyms :

Calculated chemistry of [ 13651-14-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.5
TPSA : 20.23 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 0.905 mg/ml ; 0.00665 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.1 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.146 mg/ml ; 0.00107 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 13651-14-4 ]

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 [ 13651-14-4 ]

* 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 [ 13651-14-4 ]
  • Downstream synthetic route of [ 13651-14-4 ]

[ 13651-14-4 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 13651-14-4 ]
  • [ 603-79-2 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4122,4128
  • 2
  • [ 13651-14-4 ]
  • [ 37678-61-8 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 3
  • [ 13651-14-4 ]
  • [ 5779-93-1 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, p. 161 - 162
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 3087 - 3091
[3] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 4
  • [ 62896-80-4 ]
  • [ 62285-58-9 ]
  • [ 13651-14-4 ]
Reference: [1] Heterocycles, 2009, vol. 77, # 2, p. 991 - 1005
  • 5
  • [ 526-73-8 ]
  • [ 62285-58-9 ]
  • [ 13651-14-4 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 26, p. 5106 - 5110
  • 6
  • [ 603-79-2 ]
  • [ 13651-14-4 ]
Reference: [1] Helvetica Chimica Acta, 1990, vol. 73, # 1, p. 48 - 62
[2] Journal of the Chemical Society, Chemical Communications, 1989, # 5, p. 274 - 276
[3] Tetrahedron Letters, 1981, vol. 22, p. 161 - 162
[4] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 3087 - 3091
[5] Journal of the American Chemical Society, 2009, vol. 131, # 36, p. 12904 - 12905
[6] Journal of Organic Chemistry, 1977, vol. 42, p. 3682 - 3686
[7] Chemosphere, 1999, vol. 38, # 9, p. 2065 - 2070
[8] Pest Management Science, 2000, vol. 56, # 10, p. 875 - 881
[9] Patent: WO2011/20193, 2011, A1, . Location in patent: Page/Page column 21
  • 7
  • [ 5779-93-1 ]
  • [ 13651-14-4 ]
Reference: [1] Journal of Natural Products, 2014, vol. 77, # 9, p. 2134 - 2137
  • 8
  • [ 15012-36-9 ]
  • [ 13651-14-4 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 9
  • [ 62896-80-4 ]
  • [ 62285-58-9 ]
  • [ 13651-14-4 ]
Reference: [1] Heterocycles, 2009, vol. 77, # 2, p. 991 - 1005
  • 10
  • [ 5724-56-1 ]
  • [ 13651-14-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 3087 - 3091
[2] Tetrahedron Letters, 1981, vol. 22, p. 161 - 162
[3] Chemische Berichte, 1959, vol. 92, p. 1662,1664
  • 11
  • [ 526-73-8 ]
  • [ 62285-58-9 ]
  • [ 13651-14-4 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 26, p. 5106 - 5110
  • 12
  • [ 576-23-8 ]
  • [ 13651-14-4 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
[2] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 13
  • [ 87-59-2 ]
  • [ 13651-14-4 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
[2] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 14
  • [ 13651-57-5 ]
  • [ 13651-14-4 ]
Reference: [1] Journal of Organic Chemistry, 1953, vol. 18, p. 806,808[2] Organic Syntheses, 1963, vol. Coll. Vol. IV, p. 582
  • 15
  • [ 51586-20-0 ]
  • [ 13651-14-4 ]
Reference: [1] Chemische Berichte, 1959, vol. 92, p. 1662,1664
  • 16
  • [ 50-00-0 ]
  • [ 60-29-7 ]
  • [ 13651-14-4 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 2639,2641
[2] Bulletin de la Societe Chimique de France, 1948, p. 91,92
[3] Helvetica Chimica Acta, 1936, vol. 19, p. 412,415
  • 17
  • [ 13651-14-4 ]
  • [ 81093-21-2 ]
Reference: [1] Journal of Natural Products, 2014, vol. 77, # 9, p. 2134 - 2137
[2] Helvetica Chimica Acta, 1990, vol. 73, # 1, p. 48 - 62
[3] Bulletin de la Societe Chimique de France, 1950, p. 340,344
[4] Zeitschrift fuer Naturforschung, 1951, vol. 6b, p. 246,248
[5] Organic and Biomolecular Chemistry, 2013, vol. 11, # 9, p. 1463 - 1467
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