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[ CAS No. 623-69-8 ] {[proInfo.proName]}

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Product Details of [ 623-69-8 ]

CAS No. :623-69-8 MDL No. :MFCD01076303
Formula : C5H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZESKRVSPQJVIMH-UHFFFAOYSA-N
M.W : 120.15 Pubchem ID :12190
Synonyms :

Calculated chemistry of [ 623-69-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.48
TPSA : 38.69 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) : -7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : -0.69
Log Po/w (WLOGP) : -0.36
Log Po/w (MLOGP) : -0.65
Log Po/w (SILICOS-IT) : 0.01
Consensus Log Po/w : -0.02

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.11
Solubility : 156.0 mg/ml ; 1.3 mol/l
Class : Highly soluble
Log S (Ali) : 0.35
Solubility : 270.0 mg/ml ; 2.25 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.37
Solubility : 51.3 mg/ml ; 0.427 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 623-69-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 623-69-8 ]

* 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 [ 623-69-8 ]
  • Downstream synthetic route of [ 623-69-8 ]

[ 623-69-8 ] Synthesis Path-Upstream   1~19

  • 1
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YieldReaction ConditionsOperation in experiment
91.9% for 7 h; Reflux 1,3-Dimethoxypropan-2-ol 1 was synthesized by treating epichlorohydrin with methanol and sodium hydroxide according to a modified procedure described in literature [15]. To a 250mL three-neck flask was added 165mL of absolute methanol, 11.4g of sodium hydroxide. The mixture was stirred and heated to reflux to form a solution. Epichlorohydrin (25.0g) was added dropwised within 1h. Refluxing of the reaction solution continued for another 6h. The mixture was then cooled to room temperature and its pH value was adjusted to 7 by the addition of concentrated hydrochloric acid. Sodium chloride, which has precipitated out, was filtered off and the filtrate was subjected to a fractional distillation under vacuum to obtain 1 (29.8g, yield 91.9percent). 1H NMR (300MHz, CDCl3): δ 3.92–3.99 (m, 1H, CH), 3.40–3.49 (m, 4H, CH2), 3.39 (s, 6H, CH3), 2.59 (s, 1H, OH, the shape, position and intensity of this peak vary with different sample concentration). 13C NMR (75MHz, CDCl3): δ 73.9 (CH2), 69.1 (CH), 59.0 (CH3). ESI-HRMS: m/z [M+Na]+ calcd. for [C5H12O3+Na]+: 143.0684; found: 143.0684. Elemental analysis: Calcd. for C5H12O3: C 49.98, H 10.07; Found: C 49.97, H 9.84.
50% at 20 - 80℃; for 16 h; Cooling; Inert atmosphere a) 1,3-dimethoxyglycerol, compound 12a [0285] Anhydrous methanol (100 mL) was treated with potassium hydroxide pellets(25 g, 0.446 mol) and the suspension was stirred at room temperature until all the base had dissolved. This solution was then cooled in an ice-bath and epichlorohydrin (0.223 mol, 20.6 g) was added drop wise. After completion of the addition, the reaction was warmed to room temperature and heated in an oil bath at 75-80°C under nitrogen for 16 hours. The reaction was then cooled to room temperature and filtered. The filtrate was concentrated under reduced pressure. The recovered oil was dissolved in ethyl acetate (150 mL) and filtered again and then concentrated under reduced pressure. A colorless oil (21.5 g) was recovered that was purified by vacuum distillation to afford 12.9 g (50percent) of 1,3-dimethoxyglycerol, compound 12a.
Reference: [1] Chinese Chemical Letters, 2013, vol. 24, # 12, p. 1106 - 1108
[2] Organic Letters, 2017, vol. 19, # 11, p. 2789 - 2792
[3] Patent: WO2011/60228, 2011, A1, . Location in patent: Page/Page column 69-70
[4] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1897, vol. <5> 6 II, p. 350
[5] Green Chemistry, 2015, vol. 17, # 8, p. 4326 - 4333
[6] Patent: CN103664614, 2016, B, . Location in patent: Paragraph 0027-0033
[7] Patent: CN103664615, 2016, B, . Location in patent: Paragraph 0030-0033
  • 2
  • [ 930-37-0 ]
  • [ 623-69-8 ]
Reference: [1] Patent: US6194409, 2001, B1,
  • 3
  • [ 67-56-1 ]
  • [ 56-81-5 ]
  • [ 623-39-2 ]
  • [ 40453-77-8 ]
  • [ 623-69-8 ]
Reference: [1] Green Chemistry, 2011, vol. 13, # 2, p. 357 - 366
  • 4
  • [ 124-41-4 ]
  • [ 106-89-8 ]
  • [ 623-69-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 4, p. 512 - 523
[2] Green Chemistry, 2010, vol. 12, # 3, p. 426 - 434
  • 5
  • [ 67-56-1 ]
  • [ 56-81-5 ]
  • [ 623-39-2 ]
  • [ 40453-77-8 ]
  • [ 623-69-8 ]
  • [ 20637-49-4 ]
Reference: [1] Green Chemistry, 2011, vol. 13, # 2, p. 357 - 366
  • 6
  • [ 96-23-1 ]
  • [ 124-41-4 ]
  • [ 623-69-8 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 134
[2] Journal of the American Chemical Society, 1939, vol. 61, p. 433
[3] Journal of the Chemical Society, 1925, vol. 127, p. 2739,2743
[4] Journal of the Chemical Society, 1929, p. 1152,2234[5] Journal of the Chemical Society, 1930, p. 374
[6] Journal of the Chemical Society, 1931, p. 449[7] Chemistry and Industry (London, United Kingdom), 1930, p. 1022
[8] Tetrahedron Letters, 1994, vol. 35, # 23, p. 3853 - 3856
[9] Journal of Organic Chemistry, 1999, vol. 64, # 24, p. 8907 - 8915
  • 7
  • [ 67-56-1 ]
  • [ 96-23-1 ]
  • [ 623-69-8 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2002, # 7, p. 965 - 981
  • 8
  • [ 56-81-5 ]
  • [ 74-88-4 ]
  • [ 40453-77-8 ]
  • [ 623-69-8 ]
  • [ 20637-49-4 ]
Reference: [1] ChemCatChem, 2013, vol. 5, # 10, p. 2893 - 2904
  • 9
  • [ 56-81-5 ]
  • [ 77-78-1 ]
  • [ 623-39-2 ]
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  • [ 20637-49-4 ]
Reference: [1] ChemCatChem, 2013, vol. 5, # 10, p. 2893 - 2904
  • 10
  • [ 67-56-1 ]
  • [ 56-81-5 ]
  • [ 623-39-2 ]
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  • [ 20637-49-4 ]
Reference: [1] Russian Journal of Physical Chemistry A, 2014, vol. 88, # 9, p. 1590 - 1593[2] Zh. Fiz. Khim., 2014, vol. 88, # 9, p. 1423 - 1426,4
  • 11
  • [ 56-81-5 ]
  • [ 77-78-1 ]
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Reference: [1] Journal of the Chemical Society, 1931, p. 449[2] Chemistry and Industry (London, United Kingdom), 1930, p. 1022
  • 12
  • [ 930-37-0 ]
  • [ 67-56-1 ]
  • [ 623-69-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, p. 295 - 299[2] Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 2, p. 296 - 300
  • 13
  • [ 56-81-5 ]
  • [ 74-88-4 ]
  • [ 623-69-8 ]
Reference: [1] Chemische Berichte, 1981, vol. 114, # 2, p. 477 - 487
  • 14
  • [ 56-81-5 ]
  • [ 77-78-1 ]
  • [ 40453-77-8 ]
  • [ 623-69-8 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 449[2] Chemistry and Industry (London, United Kingdom), 1930, p. 1022
  • 15
  • [ 113134-96-6 ]
  • [ 3353-52-4 ]
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Reference: [1] Canadian Journal of Chemistry, 1984, vol. 62, p. 1519 - 1524
  • 16
  • [ 107-30-2 ]
  • [ 109-94-4 ]
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Reference: [1] Justus Liebigs Annalen der Chemie, 1967, vol. 704, p. 120 - 125
  • 17
  • [ 96-13-9 ]
  • [ 124-41-4 ]
  • [ 623-69-8 ]
Reference: [1] Journal of the Chemical Society, 1925, vol. 127, p. 2743
[2] Journal of the Chemical Society, 1931, p. 449[3] Chemistry and Industry (London, United Kingdom), 1930, p. 1022
[4] Journal of the Chemical Society, 1929, p. 134
[5] Journal of the Chemical Society, 1925, vol. 127, p. 2739,2743
[6] Journal of the Chemical Society, 1929, p. 1152,2234[7] Journal of the Chemical Society, 1930, p. 374
[8] Journal of the Chemical Society, 1931, p. 449[9] Chemistry and Industry (London, United Kingdom), 1930, p. 1022
  • 18
  • [ 96-21-9 ]
  • [ 124-41-4 ]
  • [ 623-69-8 ]
Reference: [1] Journal of the Chemical Society, 1925, vol. 127, p. 2743
  • 19
  • [ 623-69-8 ]
  • [ 18664-32-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 19, p. 3797 - 3805
[2] Journal of the Chemical Society. Perkin Transactions 1, 2002, # 7, p. 965 - 981
[3] Journal of the American Chemical Society, 1939, vol. 61, p. 433
[4] Zhurnal Obshchei Khimii, 1947, vol. 17, p. 52,53[5] Chem.Abstr., 1948, p. 1118
[6] Journal of Organic Chemistry, 1976, vol. 41, # 21, p. 3343 - 3349
[7] Journal of the Indian Chemical Society, 2002, vol. 79, # 10, p. 815 - 818
[8] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 2006, vol. 45, # 11, p. 2441 - 2445
[9] Tetrahedron, 1970, vol. 26, p. 477 - 495
[10] Asian Journal of Chemistry, 2014, vol. 26, # 9, p. 2702 - 2706
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