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[ CAS No. 10226-29-6 ] {[proInfo.proName]}

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Chemical Structure| 10226-29-6
Chemical Structure| 10226-29-6
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Product Details of [ 10226-29-6 ]

CAS No. :10226-29-6 MDL No. :MFCD00044891
Formula : C6H11BrO Boiling Point : -
Linear Structure Formula :- InChI Key :CZGOECYPTLSLNI-UHFFFAOYSA-N
M.W : 179.05 Pubchem ID :25061
Synonyms :

Calculated chemistry of [ 10226-29-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.03
TPSA : 17.07 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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.54
Solubility : 5.13 mg/ml ; 0.0286 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 8.55 mg/ml ; 0.0478 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.37 mg/ml ; 0.00207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 10226-29-6 ]

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

Application In Synthesis of [ 10226-29-6 ]

* 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 [ 10226-29-6 ]
  • Downstream synthetic route of [ 10226-29-6 ]

[ 10226-29-6 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 1462-03-9 ]
  • [ 10226-29-6 ]
YieldReaction ConditionsOperation in experiment
56%
Stage #1: With potassium carbonate In chloroform at 0℃; for 0.25 h;
Stage #2: With bromine In chloroform at 0℃; for 2.5 h;
A mixture of 1-methylcyclopentanol (4.00 g, 39.94 mmol) and K2CO3 (33.11 g, 239.6 mmol) in CHCl3 (130 mL) was stirred at 0° C. for 15 min., and then bromine (10.23 mL, 199.7 mmol) was then added. The reaction mixture was stirred at 0° C. for 2.5 hours, then poured slowly into an ice-chilled saturated aqueous Na2S2O3 solution (100 mL). The organic layer was separated, washed with water (2×100 mL), dried over MgSO4, filtered and concentrated in vacuo. The residue was purified by silica gel column (pet ether:EtOAc 3:1) give the desired product 6-bromohexan-2-one as a colorless oil (4 g). Yield 56percent (98percent purity, UV=214 nm, ESI no found). 1H— NMR (400 MHz, CDCl3) δ 1.66-1.80 (m, 2H), 1.82-1.93 (m, 2H), 2.15 (s, 3H), 2.48 (t, J=7.3 Hz, 2H), 3.41 (t, J=6.5 Hz, 2H)
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 18, p. 5831 - 5833
[2] Patent: US2018/244648, 2018, A1, . Location in patent: Page/Page column 0289; 0290
[3] Russian Chemical Bulletin, 1999, vol. 48, # 11, p. 2080 - 2082
[4] Patent: WO2009/77990, 2009, A1, . Location in patent: Page/Page column 63-64
[5] Patent: US2011/34516, 2011, A1, . Location in patent: Page/Page column 34
[6] Patent: WO2011/53519, 2011, A1, . Location in patent: Page/Page column 31
  • 2
  • [ 1073-06-9 ]
  • [ 10226-29-6 ]
  • [ 396-64-5 ]
Reference: [1] Patent: CN106431824, 2017, A, . Location in patent: Paragraph 0067; 0068; 0069; 0070
  • 3
  • [ 1779-49-3 ]
  • [ 130250-58-7 ]
  • [ 10226-29-6 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 7, p. 1427 - 1429
  • 4
  • [ 10226-28-5 ]
  • [ 10226-29-6 ]
Reference: [1] Synthesis, 2000, # 14, p. 2004 - 2008
  • 5
  • [ 21746-88-3 ]
  • [ 10226-29-6 ]
  • [ 1178587-39-7 ]
Reference: [1] Synlett, 2009, # 9, p. 1511 - 1513
  • 6
  • [ 21746-88-3 ]
  • [ 10226-29-6 ]
Reference: [1] Chemische Berichte, 1994, vol. 127, # 4, p. 659 - 666
  • 7
  • [ 4509-90-4 ]
  • [ 10226-29-6 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 7, p. 1427 - 1429
  • 8
  • [ 408326-39-6 ]
  • [ 10226-29-6 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1294
  • 9
  • [ 854657-89-9 ]
  • [ 10226-29-6 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1294
  • 10
  • [ 21856-89-3 ]
  • [ 10226-29-6 ]
Reference: [1] Chemische Berichte, 1885, vol. 18, p. 3282[2] Justus Liebigs Annalen der Chemie, 1896, vol. 289, p. 195
[3] Justus Liebigs Annalen der Chemie, 1896, vol. 289, p. 229[4] Chemische Berichte, 1898, vol. 31, p. 591
  • 11
  • [ 27115-55-5 ]
  • [ 10226-29-6 ]
Reference: [1] Gazzetta Chimica Italiana, 1960, vol. 90, p. 1299 - 1306
  • 12
  • [ 1462-03-9 ]
  • [ 10226-29-6 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1983, vol. 32, p. 1394 - 1398[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1983, # 7, p. 1541 - 1545
[3] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1983, vol. 32, p. 1394 - 1398[4] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1983, # 7, p. 1541 - 1545
  • 13
  • [ 80345-55-7 ]
  • [ 10226-29-6 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1961, p. 1164 - 1167[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1961, p. 1252 - 1256
  • 14
  • [ 6407-36-9 ]
  • [ 109-64-8 ]
  • [ 10226-29-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1975, p. 719 - 730
  • 15
  • [ 10226-28-5 ]
  • [ 10035-10-6 ]
  • [ 10226-29-6 ]
  • [ 15719-64-9 ]
Reference: [1] Journal of the Chemical Society, 1887, vol. 51, p. 725
[2] Journal of the Chemical Society, 1889, vol. 55, p. 335,338[3] Journal of the Chemical Society, 1890, vol. 57, p. 26
  • 16
  • [ 21856-89-3 ]
  • [ 10035-10-6 ]
  • [ 10226-29-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1896, vol. 289, p. 229[2] Chemische Berichte, 1898, vol. 31, p. 591
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