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[ CAS No. 60456-21-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 60456-21-5
Chemical Structure| 60456-21-5
Chemical Structure| 60456-21-5
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Product Details of [ 60456-21-5 ]

CAS No. :60456-21-5 MDL No. :MFCD00066526
Formula : C7H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :DOWWCCDWPKGNGX-YFKPBYRVSA-N
M.W :160.17 Pubchem ID :853165
Synonyms :

Calculated chemistry of [ 60456-21-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.14
TPSA : 44.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 0.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.94
Solubility : 18.4 mg/ml ; 0.115 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 20.8 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 26.0 mg/ml ; 0.163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.01

Safety of [ 60456-21-5 ]

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 [ 60456-21-5 ]

* 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 [ 60456-21-5 ]
  • Downstream synthetic route of [ 60456-21-5 ]

[ 60456-21-5 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 60456-21-5 ]
  • [ 67-56-1 ]
  • [ 114746-70-2 ]
Reference: [1] Tetrahedron Asymmetry, 2001, vol. 12, # 4, p. 545 - 556
  • 2
  • [ 108865-84-5 ]
  • [ 60456-21-5 ]
  • [ 5736-06-1 ]
Reference: [1] Liebigs Annalen der Chemie, 1993, # 1, p. 103 - 104
  • 3
  • [ 60456-21-5 ]
  • [ 10303-88-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 3, p. 271 - 274
[2] Journal of Organic Chemistry, 1988, vol. 53, # 21, p. 5034 - 5039
[3] Tetrahedron, 1990, vol. 46, # 24, p. 8207 - 8228
[4] Journal of Organic Chemistry, 1999, vol. 64, # 21, p. 7727 - 7737
[5] Tetrahedron, 2002, vol. 58, # 2, p. 253 - 259
[6] European Journal of Organic Chemistry, 2006, # 21, p. 4800 - 4804
[7] Tetrahedron, 2007, vol. 63, # 26, p. 5918 - 5929
[8] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7094 - 7100
[9] Tetrahedron, 2001, vol. 57, # 48, p. 9737 - 9742
[10] Tetrahedron Letters, 1994, vol. 35, # 43, p. 7965 - 7968
[11] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 2, p. 451 - 456
[12] Tetrahedron Letters, 1996, vol. 37, # 48, p. 8775 - 8778
[13] Journal of the American Chemical Society, 2000, vol. 122, # 32, p. 7633 - 7637
[14] Patent: WO2004/67502, 2004, A1, . Location in patent: Page 16
  • 4
  • [ 473-81-4 ]
  • [ 77-76-9 ]
  • [ 10303-88-5 ]
  • [ 60456-21-5 ]
Reference: [1] Helvetica Chimica Acta, 1985, vol. 68, # 7, p. 1863 - 1871
  • 5
  • [ 10303-88-5 ]
  • [ 77-76-9 ]
  • [ 60456-21-5 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 5, p. 434 - 439
[2] Synthesis (Germany), 2012, vol. 44, # 17, p. 2695 - 2698
[3] Journal of Labelled Compounds and Radiopharmaceuticals, 1998, vol. 41, # 6, p. 465 - 475
[4] Tetrahedron Letters, 2007, vol. 48, # 16, p. 2939 - 2942
  • 6
  • [ 115114-86-8 ]
  • [ 60456-21-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 40, p. 4757 - 4758
  • 7
  • [ 186581-53-3 ]
  • [ 102045-96-5 ]
  • [ 60456-21-5 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 48, p. 8775 - 8778
  • 8
  • [ 116-11-0 ]
  • [ 10303-88-5 ]
  • [ 60456-21-5 ]
Reference: [1] Helvetica Chimica Acta, 1985, vol. 68, # 7, p. 1863 - 1871
  • 9
  • [ 117205-81-9 ]
  • [ 74-88-4 ]
  • [ 60456-21-5 ]
Reference: [1] Synthesis, 1988, # 1, p. 54 - 56
  • 10
  • [ 615-34-9 ]
  • [ 77-76-9 ]
  • [ 60456-21-5 ]
  • [ 52373-72-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2006, vol. 348, # 18, p. 2619 - 2625
  • 11
  • [ 15042-01-0 ]
  • [ 60456-21-5 ]
Reference: [1] Synthesis, 1988, # 1, p. 54 - 56
  • 12
  • [ 473-81-4 ]
  • [ 77-76-9 ]
  • [ 10303-88-5 ]
  • [ 60456-21-5 ]
Reference: [1] Helvetica Chimica Acta, 1985, vol. 68, # 7, p. 1863 - 1871
  • 13
  • [ 10303-88-5 ]
  • [ 67-64-1 ]
  • [ 60456-21-5 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1986, vol. 328, # 5/6, p. 705 - 712
  • 14
  • [ 67-56-1 ]
  • [ 121357-95-7 ]
  • [ 60456-21-5 ]
Reference: [1] Synthesis, 1988, # 10, p. 790 - 792
  • 15
  • [ 108865-84-5 ]
  • [ 60456-21-5 ]
  • [ 5736-06-1 ]
Reference: [1] Liebigs Annalen der Chemie, 1993, # 1, p. 103 - 104
  • 16
  • [ 615-34-9 ]
  • [ 77-76-9 ]
  • [ 60456-21-5 ]
  • [ 52373-72-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2006, vol. 348, # 18, p. 2619 - 2625
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