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[ CAS No. 758-96-3 ] {[proInfo.proName]}

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Chemical Structure| 758-96-3
Chemical Structure| 758-96-3
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Product Details of [ 758-96-3 ]

CAS No. :758-96-3 MDL No. :MFCD00009301
Formula : C5H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :MBHINSULENHCMF-UHFFFAOYSA-N
M.W :101.15 Pubchem ID :12965
Synonyms :

Calculated chemistry of [ 758-96-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.25
TPSA : 20.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : -0.11
Log Po/w (WLOGP) : 0.48
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.27
Solubility : 54.8 mg/ml ; 0.542 mol/l
Class : Very soluble
Log S (Ali) : 0.14
Solubility : 138.0 mg/ml ; 1.37 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.65
Solubility : 22.4 mg/ml ; 0.222 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 758-96-3 ]

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 [ 758-96-3 ]

* 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 [ 758-96-3 ]
  • Downstream synthetic route of [ 758-96-3 ]

[ 758-96-3 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 3034-53-5 ]
  • [ 758-96-3 ]
  • [ 43039-98-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 7, p. 2176 - 2186
  • 2
  • [ 79-03-8 ]
  • [ 124-40-3 ]
  • [ 758-96-3 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 14, p. 2619 - 2622
[2] Journal of Organic Chemistry USSR (English Translation), 1980, p. 11 - 17[3] Zhurnal Organicheskoi Khimii, 1980, vol. 16, # 1, p. 13 - 19
[4] Journal of the American Chemical Society, 1950, vol. 72, p. 2783
[5] Bulletin de la Societe Chimique de France, 1945, vol. <5>12, p. 776
[6] Zhurnal Obshchei Khimii, 1939, vol. 9, p. 1394,1397[7] Chem. Zentralbl., 1941, vol. 112, # I, p. 2515
[8] Synthetic Communications, 2013, vol. 43, # 21, p. 2955 - 2965
  • 3
  • [ 17199-17-6 ]
  • [ 758-96-3 ]
Reference: [1] Synlett, 2002, # 12, p. 2092 - 2094
  • 4
  • [ 802294-64-0 ]
  • [ 68-12-2 ]
  • [ 758-96-3 ]
YieldReaction ConditionsOperation in experiment
93 %Chromat. at 160℃; for 6 h; General procedure: Carboxylic acids (0.3 mmol), catalyst (5 mol percent), Xantphos (10 mol percent), K2S2O8 (2 equiv) and N-substituted formamides (2 mL) were mixed in a 20 mL tube. Tighten the cap and the mixture was stirred at 160°C for 12 h or more until the reaction was finished. The mixture was filtered and the solution was evaporated under reduced pressure. The crude product was purified by column chromatography (silica gel, n-hexane-EtOAc,1:1).
Reference: [1] Tetrahedron, 2016, vol. 72, # 50, p. 8210 - 8214
  • 5
  • [ 2680-03-7 ]
  • [ 758-96-3 ]
  • [ 81733-98-4 ]
Reference: [1] Chemistry Letters, 1982, p. 361 - 364
  • 6
  • [ 802294-64-0 ]
  • [ 124-40-3 ]
  • [ 758-96-3 ]
Reference: [1] Journal of the American Chemical Society, 1937, vol. 59, p. 402
[2] Journal of the American Chemical Society, 1931, vol. 53, p. 1880,1881
  • 7
  • [ 2680-03-7 ]
  • [ 201230-82-2 ]
  • [ 758-96-3 ]
  • [ 81733-98-4 ]
Reference: [1] Chemistry Letters, 1982, p. 361 - 364
  • 8
  • [ 6727-87-3 ]
  • [ 127-19-5 ]
  • [ 758-96-3 ]
  • [ 1188-14-3 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1982, vol. 31, # 4, p. 841 - 843[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1982, # 4, p. 949 - 951
  • 9
  • [ 6638-79-5 ]
  • [ 802294-64-0 ]
  • [ 758-96-3 ]
Reference: [1] Chemistry - An Asian Journal, 2016, vol. 11, # 23, p. 3355 - 3358
  • 10
  • [ 2680-03-7 ]
  • [ 758-96-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 28, p. 5082 - 5088
[2] Organometallics, 2016, vol. 35, # 7, p. 943 - 949
  • 11
  • [ 71-23-8 ]
  • [ 124-40-3 ]
  • [ 758-96-3 ]
Reference: [1] ChemCatChem, 2015, vol. 7, # 1, p. 70 - 74
  • 12
  • [ 5818-15-5 ]
  • [ 288-88-0 ]
  • [ 758-96-3 ]
Reference: [1] Journal fuer Praktische Chemie - Practical Applications and Applied Chemistry (Germany), 2000, vol. 342, # 7, p. 682 - 699
  • 13
  • [ 127-19-5 ]
  • [ 59983-62-9 ]
  • [ 74-88-4 ]
  • [ 758-96-3 ]
  • [ 1661-08-1 ]
Reference: [1] Journal of Organometallic Chemistry, 1988, vol. 352, p. C51 - C53
  • 14
  • [ 127-19-5 ]
  • [ 74-88-4 ]
  • [ 758-96-3 ]
Reference: [1] Organometallics in Chemical Synthesis, 1971, vol. 1, p. 237 - 247
[2] J. Gen. Chem. USSR (Engl. Transl.), 1983, vol. 53, # 8, p. 1654 - 1658[3] Zhurnal Obshchei Khimii, 1983, vol. 53, # 8, p. 1838 - 1843
[4] Journal of Organometallic Chemistry, 1983, vol. 248, # 1, p. 51 - 60
  • 15
  • [ 554-12-1 ]
  • [ 124-40-3 ]
  • [ 758-96-3 ]
Reference: [1] Journal of Organic Chemistry, 1950, vol. 15, p. 317,323
  • 16
  • [ 127-19-5 ]
  • [ 926-64-7 ]
  • [ 758-96-3 ]
  • [ 67-64-1 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 36, p. 4177 - 4178
  • 17
  • [ 72286-65-8 ]
  • [ 123-62-6 ]
  • [ 758-96-3 ]
Reference: [1] Polyhedron, [2] Polyhedron, 1984, vol. 3, p. 759 - 760
  • 18
  • [ 680-31-9 ]
  • [ 802294-64-0 ]
  • [ 758-96-3 ]
Reference: [1] Patent: US2603660, 1949, ,
  • 19
  • [ 680-31-9 ]
  • [ 123-62-6 ]
  • [ 758-96-3 ]
Reference: [1] Patent: US2667510, 1951, ,
  • 20
  • [ 137-40-6 ]
  • [ 79-44-7 ]
  • [ 758-96-3 ]
Reference: [1] Patent: DE875807, 1951, ,
[2] Patent: DE875807, 1951, ,
  • 21
  • [ 802294-64-0 ]
  • [ 109-89-7 ]
  • [ 758-96-3 ]
Reference: [1] J. Appl. Chem. USSR (Engl. Transl.), 1982, vol. 55, # 9, p. 1968 - 1970[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1982, vol. 55, # 9, p. 2140 - 2142
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