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[ CAS No. 13195-64-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13195-64-7
Chemical Structure| 13195-64-7
Chemical Structure| 13195-64-7
Structure of 13195-64-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13195-64-7 ]

CAS No. :13195-64-7 MDL No. :MFCD00059359
Formula : C9H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QRVSDVDFJFKYKA-UHFFFAOYSA-N
M.W : 188.22 Pubchem ID :83223
Synonyms :

Calculated chemistry of [ 13195-64-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.95
TPSA : 52.6 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 3.69 mg/ml ; 0.0196 mol/l
Class : Very soluble
Log S (Ali) : -2.46
Solubility : 0.651 mg/ml ; 0.00346 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.31
Solubility : 9.2 mg/ml ; 0.0489 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 13195-64-7 ]

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 [ 13195-64-7 ]

* 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 [ 13195-64-7 ]
  • Downstream synthetic route of [ 13195-64-7 ]

[ 13195-64-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 13195-64-7 ]
  • [ 24424-99-5 ]
  • [ 2859-58-7 ]
  • [ 148-79-8 ]
Reference: [1] Patent: US2009/142265, 2009, A1,
  • 2
  • [ 141-82-2 ]
  • [ 67-63-0 ]
  • [ 13195-64-7 ]
Reference: [1] Synthesis, 2006, # 14, p. 2392 - 2396
[2] Chemische Berichte, 1942, vol. 75, p. 1666
[3] Bulletin des Societes Chimiques Belges, 1978, vol. 87, p. 721 - 732
[4] Russian Journal of Organic Chemistry, 1994, vol. 30, # 7.1, p. 1042 - 1044[5] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 7, p. 986 - 988
[6] Organic Letters, 2011, vol. 13, # 15, p. 3814 - 3817
  • 3
  • [ 64-17-5 ]
  • [ 372-09-8 ]
  • [ 67-63-0 ]
  • [ 13195-64-7 ]
Reference: [1] Patent: CN107540543, 2018, A, . Location in patent: Paragraph 0059-0068
  • 4
  • [ 105-48-6 ]
  • [ 13195-64-7 ]
Reference: [1] Patent: US4399300, 1983, A,
  • 5
  • [ 75-26-3 ]
  • [ 105-53-3 ]
  • [ 13195-64-7 ]
Reference: [1] Patent: US2006/251710, 2006, A1, . Location in patent: Page/Page column 8; fig.47; sheet 21
  • 6
  • [ 67-63-0 ]
  • [ 107-91-5 ]
  • [ 13195-64-7 ]
Reference: [1] Journal of the Chinese Chemical Society, 2004, vol. 51, # 2, p. 359 - 362
[2] Journal of the Chinese Chemical Society, 2014, vol. 51, # 2, p. 359 - 362
  • 7
  • [ 67-63-0 ]
  • [ 1663-67-8 ]
  • [ 13195-64-7 ]
Reference: [1] Synthesis, 1987, # 1, p. 59
  • 8
  • [ 555-31-7 ]
  • [ 108-59-8 ]
  • [ 63877-42-9 ]
  • [ 13195-64-7 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 5, p. 1363 - 1374
  • 9
  • [ 108-21-4 ]
  • [ 35363-39-4 ]
  • [ 13195-64-7 ]
Reference: [1] Advanced Synthesis and Catalysis, 2015, vol. 357, # 14-15, p. 3076 - 3080
  • 10
  • [ 67-63-0 ]
  • [ 105-53-3 ]
  • [ 13195-64-7 ]
Reference: [1] Synthesis, 2000, # 12, p. 1749 - 1755
  • 11
  • [ 27579-26-6 ]
  • [ 67-63-0 ]
  • [ 13195-64-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1970, p. 787 - 791
  • 12
  • [ 13195-64-7 ]
  • [ 893724-10-2 ]
Reference: [1] Synlett, 2014, vol. 25, # 3, p. 355 - 358
[2] RSC Advances, 2016, vol. 6, # 27, p. 22737 - 22748
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