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[ CAS No. 230299-21-5 ] {[proInfo.proName]}

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Chemical Structure| 230299-21-5
Chemical Structure| 230299-21-5
Structure of 230299-21-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 230299-21-5 ]

CAS No. :230299-21-5 MDL No. :MFCD06246008
Formula : C12H24B2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UEBSWKNVDRJVHN-UHFFFAOYSA-N
M.W : 253.94 Pubchem ID :2734616
Synonyms :

Calculated chemistry of [ 230299-21-5 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 73.61
TPSA : 36.92 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 : Yes
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 0.36
Log Po/w (SILICOS-IT) : -0.24
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.258 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.234 mg/ml ; 0.000923 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.948 mg/ml ; 0.00373 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.26

Safety of [ 230299-21-5 ]

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 [ 230299-21-5 ]

* 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 [ 230299-21-5 ]
  • Downstream synthetic route of [ 230299-21-5 ]

[ 230299-21-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 107-41-5 ]
  • [ 230299-21-5 ]
YieldReaction ConditionsOperation in experiment
98.6% With tetrakis(dimethylamido)diborane In toluene at 20 - 100℃; for 1.25 h; HEXYLENEGLYCOL (2-methyl-2,4-pentanediol) (FW: 118. 18. 12.0 g, 101. 6 mmol) in toluene (40 mL) was treated with tetrakis (dimethylamino) diboron (FW: 197.926 ; 9.9 g, 50 mmol) at room temperature and the reaction mixture stirred. The temperature was raised to 100 C within 10 minutes while the release of dimethylamine started to occur after about 5 minutes. The temperature was maintained at 100 C. for 60 minutes at which time for 30 minutes the evolution of dimethylamine occurred. Toluene was removed to give a solid (99.6percent pure by GC). The solid was recrystallised from toluene: petroleum (80 C-100 C) (1: 9) to give a colourless solid of bis (hexylene glycolato) diboron (MF: C12H24B204 ; FW : 253.94) : 8. 83 g, second crop: 3.69 g, combined yield 12.52 g, 98. 6percent; 99.6percent pure by GC. mp 99-101. 6 C. 8 (CDC13, 200 MHz) 1.21 (d, J= 7Hz, 6H); 1.28 (s, 12H); 1.47 (dd, J=12,14 Hz, 2H); 1.70 (dd, J=14,3 Hz; 2H) 4.14 (dm, 2H) ppm. 13C 8 (CDCL3, 50 MHz) 23.1 ; 28.3 ; 31.2 ; 46. 2 ; 64.1 ; 70.3 ppm.
Reference: [1] Patent: WO2004/76467, 2004, A1, . Location in patent: Page 15
[2] Patent: CN105524099, 2016, A,
  • 2
  • [ 10199-14-1 ]
  • [ 230299-21-5 ]
YieldReaction ConditionsOperation in experiment
65% With C25H36FeN2Si In toluene for 15 h; Inert atmosphere; Reflux The first step: nitrogen protection, in the 5L reaction bottle, 0.4LBH3-Me2S (10M) and 2.0L dichloromethane, stirring evenly, the temperature to -10 to 0 deg C, slowly dropping 460g2-methyl -2,4-pentanediol (3.9 mol) was dissolved in 0.5 L of dichloromethane. Attention to control the process of dropping the bubble in the reactor, the exhaust gas then sodium hypochlorite solution absorption, the reaction process of the release of dimethyl sulfide absorption into dimethyl sulfoxide. After the completion of the dropwise addition, the reaction was stirred for 3-5 hours. When the GC reaction was not changed, the methylene chloride was distilled off at atmospheric pressure. After adding 3 g of 2,6-di-tert-butyl-4-methylphenol, the reaction temperature was raised Distillation gave 409 g of 2-methyl-2,4-pentanediol borane as a colorless oily liquid, GC: 98.0percent, yield 82percent.(R = Me), 55 g of cyclooctene and 550 mL of toluene were mixed under nitrogen atmosphere, and the temperature was maintained until the system was weakly refluxed. 128 g of 2-methyl-2,4-pentanedi Alcohol borane (1mol), drop finished, continue to reflux stirring reaction 15 hours. After the reaction was complete, the reaction mixture was cooled down, filtered through Celite, evaporated to dryness, and 220 mL of n-hexane solvent was added. The mixture was stirred at -10 ° C to -5 ° C for 1 to 2 hours and filtered to give 82.6 g of white crystalline bidentate -2,4-pentanediol, GC: 98.4percent, yield 65percent.
Reference: [1] Patent: CN105524099, 2016, A, . Location in patent: Paragraph 0016
  • 3
  • [ 107-41-5 ]
  • [ 230299-21-5 ]
Reference: [1] Patent: US6346639, 2002, B1,
  • 4
  • [ 107-41-5 ]
  • [ 1630-79-1 ]
  • [ 230299-21-5 ]
Reference: [1] Tetrahedron Letters, 2012, vol. 53, # 46, p. 6230 - 6235,6
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