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[ CAS No. 111-96-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 111-96-6
Chemical Structure| 111-96-6
Structure of 111-96-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 111-96-6 ]

CAS No. :111-96-6 MDL No. :MFCD00008503
Formula : C6H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SBZXBUIDTXKZTM-UHFFFAOYSA-N
M.W :134.17 Pubchem ID :8150
Synonyms :

Calculated chemistry of [ 111-96-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.21
TPSA : 27.69 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) : -7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : -0.36
Log Po/w (WLOGP) : 0.3
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.05
Solubility : 120.0 mg/ml ; 0.893 mol/l
Class : Very soluble
Log S (Ali) : 0.24
Solubility : 234.0 mg/ml ; 1.74 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.46
Solubility : 4.63 mg/ml ; 0.0345 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 111-96-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P201-P308+P313 UN#:3271
Hazard Statements:H225-H360 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 111-96-6 ]

* 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 [ 111-96-6 ]
  • Downstream synthetic route of [ 111-96-6 ]

[ 111-96-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 109-87-5 ]
  • [ 111-96-6 ]
  • [ 652-67-5 ]
  • [ 162426-86-0 ]
  • [ 6941-54-4 ]
  • [ 5306-85-4 ]
YieldReaction ConditionsOperation in experiment
18% at 100℃; for 3 h; The isosorbide, dimethoxymethane, diethylene glycol dimethyl ether and phosphorus tungsten heteropoly acid into the reaction of stainless steel Kettle, closed reactor, magnetic stirring, at 100 ° C reaction. Among them, the molar ratio of dimethoxymethane and isosorbideIs 30: 1, the molar ratio of diethylene glycol dimethyl ether and isosorbide is 0.5: 1, the mass ratio of phosphotungstic acid to isosorbide is0.5: 1. After the reactor was cooled to room temperature, the reaction solution was analyzed by gas chromatography. Conversion of isosorbide and its methylated product. The yield was calculated according to the gas chromatography internal standard method and expressed in mole percent (ppm).
Reference: [1] Patent: CN105646514, 2016, A, . Location in patent: Paragraph 0053; 0054; 0055; 0056; 0057; 0058
  • 2
  • [ 111-96-6 ]
  • [ 652-67-5 ]
  • [ 162426-86-0 ]
  • [ 6941-54-4 ]
  • [ 5306-85-4 ]
YieldReaction ConditionsOperation in experiment
14% at 200℃; for 2 h; The isosorbide, diglyme, and acidic catalyst silicotungstic acid were charged into a stainless steel reaction kettle,Sealed reactor, a certain temperature magnetic stirring reaction for 2 hours. Wherein the molar ratio of diethylene glycol dimethyl ether to isosorbide20: 1, and the mass ratio of silicotungsten heteropoly acid to isosorbide was 0.01: 1. The reactor was cooled to room temperature and gas was usedThe reaction solution was analyzed by phase chromatography. The conversion of isosorbide and its methylated product yield were calculated by gas chromatography internal standard method.
Reference: [1] Patent: CN105646514, 2016, A, . Location in patent: Paragraph 0047; 0048; 0049; 0050; 0051; 0052
  • 3
  • [ 67-56-1 ]
  • [ 111-46-6 ]
  • [ 123-91-1 ]
  • [ 111-77-3 ]
  • [ 111-96-6 ]
Reference: [1] Patent: US2004/44253, 2004, A1, . Location in patent: Page 3
  • 4
  • [ 112-35-6 ]
  • [ 111-77-3 ]
  • [ 111-96-6 ]
Reference: [1] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 4
[2] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 3-4
[3] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 4
[4] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 4
[5] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 4
[6] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 4
  • 5
  • [ 111-96-6 ]
  • [ 67-56-1 ]
  • [ 50-00-0 ]
  • [ 110-71-4 ]
  • [ 107-25-5 ]
  • [ 5137-45-1 ]
  • [ 111-77-3 ]
  • [ 34557-54-5 ]
  • [ 115-10-6 ]
  • [ 540-67-0 ]
  • [ 109-86-4 ]
  • [ 1663-35-0 ]
Reference: [1] High Energy Chemistry, 2018, vol. 52, # 4, p. 312 - 318[2] Khim. Vys. Energ., 2018, vol. 52, # 4,
  • 6
  • [ 111-96-6 ]
  • [ 111-77-3 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 67, p. 17796 - 17801
  • 7
  • [ 40835-42-5 ]
  • [ 111-77-3 ]
  • [ 111-96-6 ]
  • [ 124-38-9 ]
  • [ 141-46-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, p. 26 - 31[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 1, p. 32 - 38
  • 8
  • [ 111-96-6 ]
  • [ 16024-56-9 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1983, # 7, p. 1701 - 1720
  • 9
  • [ 75-21-8 ]
  • [ 115-10-6 ]
  • [ 110-71-4 ]
  • [ 112-49-2 ]
  • [ 111-96-6 ]
  • [ 143-24-8 ]
  • [ 1191-87-3 ]
Reference: [1] Patent: WO2005/87695, 2005, A1, . Location in patent: Page/Page column 7-9
  • 10
  • [ 115-10-6 ]
  • [ 112-49-2 ]
  • [ 111-96-6 ]
  • [ 143-24-8 ]
Reference: [1] Patent: WO2006/134081, 2006, A1, . Location in patent: Page/Page column 6
[2] Patent: WO2006/134081, 2006, A1, . Location in patent: Page/Page column 6
  • 11
  • [ 111-96-6 ]
  • [ 133627-45-9 ]
  • [ 133627-47-1 ]
Reference: [1] Patent: WO2016/118586, 2016, A1, . Location in patent: Page/Page column 16; 17
  • 12
  • [ 111-96-6 ]
  • [ 38519-63-0 ]
  • [ 185039-46-7 ]
  • [ 185039-89-8 ]
Reference: [1] Patent: US5945422, 1999, A,
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