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[ CAS No. 6540-33-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6540-33-6
Chemical Structure| 6540-33-6
Chemical Structure| 6540-33-6
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Product Details of [ 6540-33-6 ]

CAS No. :6540-33-6 MDL No. :MFCD06411067
Formula : C6H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FQRMJJJRCOMBKG-UHFFFAOYSA-N
M.W : 114.14 Pubchem ID :1516411
Synonyms :

Calculated chemistry of [ 6540-33-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.61
TPSA : 37.3 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.29
Solubility : 5.92 mg/ml ; 0.0519 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 1.95 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.48
Solubility : 37.8 mg/ml ; 0.331 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 6540-33-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6540-33-6 ]

* 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 [ 6540-33-6 ]
  • Downstream synthetic route of [ 6540-33-6 ]

[ 6540-33-6 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 4426-03-3 ]
  • [ 6540-33-6 ]
YieldReaction ConditionsOperation in experiment
88.9% at 120℃; for 16 h; Step 2: A solution of 53_2 (15.00 g, 157.66 mmol, 1.00 eq) in HC1 (6 M, 150 mL, 5.71 eq) was stirred at 120°C for 16 hours. The mixture was diluted with water (500 mL) and extracted with EtOAc (200mL*2). The combined organic layers were washed with water (400 mL). The organic layer was dried and concentrated to give 53_3 (16.00 g, 140.18 mmol, 88.9percent yield) as a colorless liquid. NMR (CDC13, 400 MHz) δ 2.69-2.68 (m, 1 H), 2.47-2.45 (m, 2 H), 2.17-2.15 (m, 2H), 1.89-1.87 (m, 2H), 1.75-1.70 (m, 2H).
Reference: [1] Patent: WO2017/21969, 2017, A1, . Location in patent: Page/Page column 62; 54
[2] Journal of medicinal chemistry, 1963, vol. 6, p. 221 - 227
[3] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 168, p. 229 - 246
[4] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 18, p. 4715 - 4722
[5] Journal of the American Chemical Society, 1994, vol. 116, # 19, p. 8843 - 8844
[6] Patent: WO2008/40778, 2008, A2, . Location in patent: Page/Page column 43
[7] Patent: WO2004/24159, 2004, A1, . Location in patent: Page/Page column 33; 34
[8] Patent: WO2006/105222, 2006, A2, . Location in patent: Page/Page column 27; 43; 44
  • 2
  • [ 17247-58-4 ]
  • [ 124-38-9 ]
  • [ 6540-33-6 ]
YieldReaction ConditionsOperation in experiment
64%
Stage #1: With magnesium In tetrahydrofuran at 20℃; for 18 h;
Blank magnesium chips (370 mg, 15.2 mmol) were covered with abs. THF (ca. 0.5 mL). Two drops283 (bromomethyl)cyclobutane (from 2.09 g, 14.0 mmol) were added. As the reaction started, the rest of284 the bromide was solved in abs. THF (4 mL) and the solution was added dropwise with stirring. After285 addition, the mixture was allowed to stand for 18 h at room temperature. The mixture was diluted286 abs. THF (10 mL), warmed near to reflux und slowly poured on crushed dry ice (100 mL). After287 warming up to about 0 °C and addition of EtOAc (10 mL), the mixture was washed with 2 M HCl (10288 mL) and saturated with NaCl. The organic layer was separated and the aqueous layer was extracted289 with EtOAc (10 mL), the combined organic layers were dried over Na2SO4 and concentrated under290 reduced pressure resulting in 1.02 g cyclobutylacetic acid (7a) (64 percent).
Reference: [1] Molecules, 2018, vol. 23, # 11,
  • 3
  • [ 17247-58-4 ]
  • [ 6540-33-6 ]
Reference: [1] Patent: US6248755, 2001, B1,
[2] Patent: US6265434, 2001, B1,
[3] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 18, p. 4715 - 4722
[4] Patent: WO2017/21969, 2017, A1,
  • 4
  • [ 63659-30-3 ]
  • [ 6540-33-6 ]
Reference: [1] Journal of the American Chemical Society, 1994, vol. 116, # 19, p. 8843 - 8844
  • 5
  • [ 6540-31-4 ]
  • [ 6540-33-6 ]
Reference: [1] Journal of the American Chemical Society, 1994, vol. 116, # 19, p. 8843 - 8844
  • 6
  • [ 3721-95-7 ]
  • [ 6540-33-6 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 168, p. 229 - 246
  • 7
  • [ 4415-82-1 ]
  • [ 6540-33-6 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 168, p. 229 - 246
  • 8
  • [ 3779-29-1 ]
  • [ 6540-33-6 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 168, p. 229 - 246
  • 9
  • [ 13295-53-9 ]
  • [ 6540-33-6 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 168, p. 229 - 246
  • 10
  • [ 5006-22-4 ]
  • [ 6540-33-6 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 168, p. 229 - 246
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