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[ CAS No. 765-70-8 ] {[proInfo.proName]}

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Chemical Structure| 765-70-8
Chemical Structure| 765-70-8
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Product Details of [ 765-70-8 ]

CAS No. :765-70-8 MDL No. :MFCD00001417
Formula : C6H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OACYKCIZDVVNJL-UHFFFAOYSA-N
M.W : 112.13 Pubchem ID :61209
Synonyms :

Calculated chemistry of [ 765-70-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.24
TPSA : 34.14 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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : -0.04
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.64
Solubility : 25.9 mg/ml ; 0.231 mol/l
Class : Very soluble
Log S (Ali) : -0.43
Solubility : 41.3 mg/ml ; 0.368 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.14
Solubility : 8.09 mg/ml ; 0.0721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 765-70-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 765-70-8 ]

* 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 [ 765-70-8 ]
  • Downstream synthetic route of [ 765-70-8 ]

[ 765-70-8 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 65313-46-4 ]
  • [ 765-70-8 ]
YieldReaction ConditionsOperation in experiment
81% With sodium hydrogencarbonate In water at 80℃; for 12 h; Weigh sodium bicarbonate (8.4mg), 1-Hydroxy-2,5-hexanedione (130 mg) was dissolved in water, 80°C (: The reaction was carried out for 12 hours, and the product was separated by extraction with chloroform. The pure methylcyclopentenolone (91 mg) was isolated on a silica gel column, yield 81percent. The product is tested by temperament and compared with methylcyclopentenolone standard
Reference: [1] Patent: CN108129278, 2018, A, . Location in patent: Paragraph 0018-0025
  • 2
  • [ 1119-40-0 ]
  • [ 95-92-1 ]
  • [ 765-70-8 ]
Reference: [1] Patent: US4007216, 1977, A,
  • 3
  • [ 27583-37-5 ]
  • [ 765-70-8 ]
Reference: [1] Synlett, 2008, # 3, p. 347 - 350
  • 4
  • [ 17024-44-1 ]
  • [ 765-70-8 ]
Reference: [1] European Journal of Organic Chemistry, 2000, # 10, p. 1905 - 1911
  • 5
  • [ 16240-42-9 ]
  • [ 765-70-8 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 1488,1490
  • 6
  • [ 127-19-5 ]
  • [ 765-70-8 ]
Reference: [1] Patent: US4007216, 1977, A,
  • 7
  • [ 2758-18-1 ]
  • [ 765-70-8 ]
Reference: [1] European Journal of Organic Chemistry, 2000, # 10, p. 1905 - 1911
  • 8
  • [ 19700-96-0 ]
  • [ 765-70-8 ]
Reference: [1] Annales de Chimie (Cachan, France), 1934, vol. <11>1, p. 27[2] Kolloid-Zeitschrift, 1933, vol. 63, p. 86
  • 9
  • [ 58-86-6 ]
  • [ 3511-31-7 ]
  • [ 1073-96-7 ]
  • [ 19322-27-1 ]
  • [ 765-70-8 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 1999, # 10, p. 2213 - 2218
  • 10
  • [ 1120-72-5 ]
  • [ 765-70-8 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1937, vol. 205, p. 1416
  • 11
  • [ 100191-32-0 ]
  • [ 7647-01-0 ]
  • [ 765-70-8 ]
Reference: [1] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1956, p. 1383,1387; engl. Ausg. s. 1415, 1418
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