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[ CAS No. 1004-66-6 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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3d Animation Molecule Structure of 1004-66-6
Chemical Structure| 1004-66-6
Chemical Structure| 1004-66-6
Structure of 1004-66-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1004-66-6 ]

CAS No. :1004-66-6 MDL No. :MFCD00008380
Formula : C9H12O Boiling Point : -
Linear Structure Formula :- InChI Key :GFNZJAUVJCGWLW-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :66088
Synonyms :

Calculated chemistry of [ 1004-66-6 ]

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 : 0.0
Molar Refractivity : 42.87
TPSA : 9.23 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) : -4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.148 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.18 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.0735 mg/ml ; 0.00054 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1004-66-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1004-66-6 ]

* 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 [ 1004-66-6 ]
  • Downstream synthetic route of [ 1004-66-6 ]

[ 1004-66-6 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1004-66-6 ]
  • [ 2423-71-4 ]
Reference: [1] Journal of the Society of Chemical Industry, London, 1931, vol. 50, p. 79 T
  • 2
  • [ 1004-66-6 ]
  • [ 2423-71-4 ]
  • [ 14804-39-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 1097 - 1102
  • 3
  • [ 1004-66-6 ]
  • [ 14804-38-7 ]
Reference: [1] Journal of Chemical Research - Part S, 1998, # 10, p. 662 - 663
[2] Chemical and Pharmaceutical Bulletin, 1999, vol. 47, # 3, p. 436 - 439
[3] Synthetic Communications, 1998, vol. 28, # 8, p. 1463 - 1470
[4] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1999, vol. 38, # 5, p. 603 - 604
[5] Journal of Organic Chemistry, 1995, vol. 60, # 16, p. 5328 - 5331
[6] Tetrahedron Letters, 2003, vol. 44, # 9, p. 1815 - 1817
[7] Justus Liebigs Annalen der Chemie, 1957, vol. 608, p. 140,156
[8] Tetrahedron, 1981, vol. 37, p. 747 - 751
[9] Phosphorus, Sulfur and Silicon and the Related Elements, 1989, vol. 42, p. 211 - 222
[10] Journal of Organic Chemistry, 1953, vol. 18, p. 83,87
[11] Patent: US5120843, 1992, A,
[12] Patent: US5489593, 1996, A,
  • 4
  • [ 91-16-7 ]
  • [ 1004-66-6 ]
  • [ 808-57-1 ]
  • [ 47075-39-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982, vol. 36, # 5, p. 317 - 326
  • 5
  • [ 91-16-7 ]
  • [ 1004-66-6 ]
  • [ 808-57-1 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982, vol. 36, # 5, p. 317 - 326
  • 6
  • [ 91-16-7 ]
  • [ 1004-66-6 ]
  • [ 808-57-1 ]
  • [ 47075-39-8 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982, vol. 36, # 5, p. 317 - 326
  • 7
  • [ 1004-66-6 ]
  • [ 4198-90-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1957, vol. 608, p. 140,156
[2] Organic Letters, 2015, vol. 17, # 11, p. 2602 - 2605
  • 8
  • [ 1004-66-6 ]
  • [ 75-05-8 ]
  • [ 152775-45-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 11, p. 2602 - 2605
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