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[ CAS No. 32940-15-1 ] {[proInfo.proName]}

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Chemical Structure| 32940-15-1
Chemical Structure| 32940-15-1
Structure of 32940-15-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32940-15-1 ]

CAS No. :32940-15-1 MDL No. :MFCD00064958
Formula : C11H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MDAIAXRTLTVEOU-UHFFFAOYSA-N
M.W : 176.21 Pubchem ID :259194
Synonyms :

Calculated chemistry of [ 32940-15-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.57
TPSA : 26.3 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.12 mg/ml ; 0.00635 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 3.26 mg/ml ; 0.0185 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0532 mg/ml ; 0.000302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 32940-15-1 ]

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 [ 32940-15-1 ]

* 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 [ 32940-15-1 ]
  • Downstream synthetic route of [ 32940-15-1 ]

[ 32940-15-1 ] Synthesis Path-Upstream   1~23

  • 1
  • [ 3900-49-0 ]
  • [ 32940-15-1 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 35, p. 4427 - 4430
[2] Synlett, 2005, # 13, p. 2043 - 2046
[3] Journal of Medicinal Chemistry, 2009, vol. 52, # 18, p. 5590 - 5602
[4] Organic Process Research and Development, 2000, vol. 4, # 6, p. 460 - 466
[5] Journal of Medicinal Chemistry, 2007, vol. 50, # 22, p. 5293 - 5300
[6] Journal of Medicinal Chemistry, 2012, vol. 55, # 12, p. 5720 - 5733
[7] Journal of the American Chemical Society, 2017, vol. 139, # 51, p. 18522 - 18535
[8] Journal of the Chemical Society, 1942, p. 689
[9] Journal of the Chemical Society, 1949, p. 1855,1862[10] Journal of the Chemical Society, 1946, p. 676,679
[11] Collection of Czechoslovak Chemical Communications, 1971, vol. 36, p. 3300 - 3313
[12] Journal of Medicinal Chemistry, 1993, vol. 36, # 20, p. 2891 - 2898
[13] Australian Journal of Chemistry, 1998, vol. 51, # 5, p. 389 - 396
[14] Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques, 1971, vol. 19, p. 219 - 225
  • 2
  • [ 1190847-91-6 ]
  • [ 32940-15-1 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 41, p. 5713 - 5715
  • 3
  • [ 1160858-14-9 ]
  • [ 32940-15-1 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 23, p. 2831 - 2834
  • 4
  • [ 75804-67-0 ]
  • [ 32940-15-1 ]
Reference: [1] Synthesis, 1980, # 8, p. 621 - 623
  • 5
  • [ 60573-59-3 ]
  • [ 32940-15-1 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 37, p. 12037 - 12040
[2] Synthesis, 1980, # 8, p. 621 - 623
  • 6
  • [ 90266-01-6 ]
  • [ 32940-15-1 ]
  • [ 35783-10-9 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
  • 7
  • [ 575-44-0 ]
  • [ 32940-15-1 ]
Reference: [1] Synlett, 2005, # 13, p. 2043 - 2046
[2] Australian Journal of Chemistry, 1998, vol. 51, # 5, p. 389 - 396
[3] Journal of Medicinal Chemistry, 1993, vol. 36, # 20, p. 2891 - 2898
[4] Journal of the Chemical Society, 1949, p. 1855,1862[5] Journal of the Chemical Society, 1946, p. 676,679
[6] Journal of Medicinal Chemistry, 2012, vol. 55, # 12, p. 5720 - 5733
  • 8
  • [ 95838-85-0 ]
  • [ 32940-15-1 ]
Reference: [1] Liebigs Annalen der Chemie, 1985, # 2, p. 435 - 437
[2] Journal of Medicinal Chemistry, 1989, vol. 32, # 5, p. 961 - 968
  • 9
  • [ 147713-83-5 ]
  • [ 32940-15-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 1, p. 3 - 4
  • 10
  • [ 6342-77-4 ]
  • [ 32940-15-1 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 21, p. 7166 - 7177
[2] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
  • 11
  • [ 22955-75-5 ]
  • [ 32940-15-1 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 21, p. 7166 - 7177
[2] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
  • 12
  • [ 90266-01-6 ]
  • [ 32940-15-1 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 21, p. 7166 - 7177
  • 13
  • [ 90-02-8 ]
  • [ 32940-15-1 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
[2] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
  • 14
  • [ 135-02-4 ]
  • [ 32940-15-1 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
[2] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
  • 15
  • [ 93-25-4 ]
  • [ 32940-15-1 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
  • 16
  • [ 1011-54-7 ]
  • [ 32940-15-1 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
  • 17
  • [ 124067-29-4 ]
  • [ 32940-15-1 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
  • 18
  • [ 121985-99-7 ]
  • [ 32940-15-1 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
  • 19
  • [ 28033-63-8 ]
  • [ 32940-15-1 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 5, p. 1441 - 1446
  • 20
  • [ 33892-75-0 ]
  • [ 32940-15-1 ]
Reference: [1] Synthesis, 1980, # 8, p. 621 - 623
  • 21
  • [ 32940-13-9 ]
  • [ 32940-15-1 ]
Reference: [1] Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques, 1971, vol. 19, p. 219 - 225
  • 22
  • [ 32940-15-1 ]
  • [ 107-06-2 ]
  • [ 4018-91-1 ]
Reference: [1] Patent: US4584293, 1986, A,
  • 23
  • [ 32940-15-1 ]
  • [ 4018-91-1 ]
Reference: [1] Journal of medicinal chemistry, 1996, vol. 39, # 21, p. 4233 - 4237
[2] Journal of Medicinal Chemistry, 1993, vol. 36, # 20, p. 2891 - 2898
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