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[ CAS No. 118-71-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 118-71-8
Chemical Structure| 118-71-8
Chemical Structure| 118-71-8
Structure of 118-71-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118-71-8 ]

CAS No. :118-71-8 MDL No. :MFCD00006578
Formula : C6H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XPCTZQVDEJYUGT-UHFFFAOYSA-N
M.W : 126.11 Pubchem ID :8369
Synonyms :
Larixinic acid;Palatone;Veltol
Chemical Name :3-Hydroxy-2-methyl-4-pyrone

Calculated chemistry of [ 118-71-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.97
TPSA : 50.44 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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.09
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.17
Solubility : 8.49 mg/ml ; 0.0673 mol/l
Class : Very soluble
Log S (Ali) : -0.7
Solubility : 24.9 mg/ml ; 0.198 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.71
Solubility : 2.48 mg/ml ; 0.0197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 118-71-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P405 UN#:N/A
Hazard Statements:H302-H315-H319-H341 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 118-71-8 ]

* 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 [ 118-71-8 ]
  • Downstream synthetic route of [ 118-71-8 ]

[ 118-71-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 118-71-8 ]
  • [ 74-89-5 ]
  • [ 30652-11-0 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 12, p. 3408 - 3412
[2] Journal of Pharmaceutical Sciences, 1991, vol. 80, # 7, p. 677 - 685
[3] Synthetic Communications, 1999, vol. 29, # 6, p. 989 - 1001
[4] Chemistry Letters, 2002, # 1, p. 114 - 115
[5] Dalton Transactions, 2010, vol. 39, # 6, p. 1604 - 1615
[6] Patent: CN105218518, 2016, A, . Location in patent: Paragraph 0019
  • 2
  • [ 118-71-8 ]
  • [ 30652-11-0 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 18, p. 6114 - 6120
[2] Canadian Journal of Chemistry, 1988, vol. 66, p. 123 - 131
[3] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 4, p. 508 - 512
  • 3
  • [ 118-71-8 ]
  • [ 593-51-1 ]
  • [ 30652-11-0 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions, 2002, # 11, p. 2275 - 2282
  • 4
  • [ 118-71-8 ]
  • [ 61160-18-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 1, p. 43 - 50
[2] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 24, p. 4371 - 4374
[3] Tetrahedron, 2001, vol. 57, # 16, p. 3479 - 3486
[4] Journal of Medicinal Chemistry, 1993, vol. 36, # 17, p. 2448 - 2458
[5] Canadian Journal of Chemistry, 1988, vol. 66, p. 123 - 131
[6] Journal of Medicinal Chemistry, 1984, vol. 27, # 2, p. 160 - 164
[7] Journal of Heterocyclic Chemistry, 1992, vol. 29, # 4, p. 1017 - 1019
[8] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 3, p. 1285 - 1297
[9] Dalton Transactions, 2012, vol. 41, # 35, p. 10784 - 10791
[10] Journal of Medicinal Chemistry, 2013, vol. 56, # 3, p. 1124 - 1135
[11] Patent: WO2013/153535, 2013, A1,
[12] Patent: WO2006/116764, 2006, A1,
  • 5
  • [ 118-71-8 ]
  • [ 107512-34-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4906 - 4916
  • 6
  • [ 118-71-8 ]
  • [ 119736-16-2 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 7, p. 2222 - 2223
[2] Medicinal Chemistry Research, 2013, vol. 22, # 5, p. 2351 - 2359
[3] Patent: WO2015/39348, 2015, A1,
[4] Patent: US9133216, 2015, B2,
[5] Patent: JP5848595, 2016, B2,
[6] Patent: JP5848595, 2016, B2,
[7] Journal of Medicinal Chemistry, 2017, vol. 60, # 8, p. 3498 - 3510
[8] Patent: WO2010/11816, 2010, A1,
[9] Patent: WO2006/116764, 2006, A1,
  • 7
  • [ 118-71-8 ]
  • [ 107512-35-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4906 - 4916
[2] Patent: CN104557692, 2018, B,
  • 8
  • [ 118-71-8 ]
  • [ 1206102-07-9 ]
Reference: [1] Patent: WO2015/39348, 2015, A1,
[2] Patent: US9133216, 2015, B2,
[3] Patent: JP5848595, 2016, B2,
[4] Patent: JP5848595, 2016, B2,
[5] Patent: JP5848595, 2016, B2,
[6] Patent: JP5848595, 2016, B2,
[7] Patent: WO2010/11816, 2010, A1,
  • 9
  • [ 118-71-8 ]
  • [ 1229006-21-6 ]
Reference: [1] Patent: JP5848595, 2016, B2,
[2] Patent: JP5848595, 2016, B2,
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