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[ CAS No. 111-77-3 ] {[proInfo.proName]}

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Chemical Structure| 111-77-3
Chemical Structure| 111-77-3
Structure of 111-77-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 111-77-3 ]

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Product Details of [ 111-77-3 ]

CAS No. :111-77-3 MDL No. :MFCD00002871
Formula : C5H12O3 Boiling Point : -
Linear Structure Formula :HO(C2H4O)2CH3 InChI Key :SBASXUCJHJRPEV-UHFFFAOYSA-N
M.W : 120.15 Pubchem ID :8134
Synonyms :
Chemical Name :2-(2-Methoxyethoxy)ethanol

Calculated chemistry of [ 111-77-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
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) : -7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : -0.91
Log Po/w (WLOGP) : -0.36
Log Po/w (MLOGP) : -0.65
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : -0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.32
Solubility : 250.0 mg/ml ; 2.08 mol/l
Class : Highly soluble
Log S (Ali) : 0.58
Solubility : 457.0 mg/ml ; 3.81 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.74
Solubility : 21.7 mg/ml ; 0.181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 111-77-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P201-P202-P210-P280-P308+P313-P370+P378-P403+P235-P405-P501 UN#:N/A
Hazard Statements:H227-H361 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 111-77-3 ]

* 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.

  • Downstream synthetic route of [ 111-77-3 ]

[ 111-77-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 111-77-3 ]
  • [ 86688-96-2 ]
  • (1H-pyrrol-3-yl)acetic acid 2-(2-methoxyethoxy)ethyl ester [ No CAS ]
  • 2
  • [ 111-77-3 ]
  • [ 98-59-9 ]
  • [ 118591-58-5 ]
  • 4
  • [ 111-77-3 ]
  • [ 2150-46-1 ]
  • C12H16O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
6.9 g With di(n-butyl)tin oxide; In toluene; for 8h;Dean-Stark; Reflux; In a reaction vessel equipped with a Dean-Stark apparatus, 5.0 g of a compound represented by the formula (I-3-1)3.9 g of the compound represented by the formula (I-3-2), 0.1 g of dibutyltin oxide,90 mL of toluene was added, and the mixture was heated under reflux for 8 hours while changing toluene. After distilling off toluene, it was purified by column chromatography (silica gel, ethyl acetate / hexane) to obtain 6.9 g of a compound represented by the formula (I-3-3).
6.9 g With di(n-butyl)tin oxide; In toluene; for 8h;Dean-Stark; Reflux; 5.0 g of the compound represented by the formula (I-3-1) in a reaction vessel equipped with a Dean-Stark apparatus. , 3.9 g of the compound represented by the formula (I-3-2), 0.1 g of dibutyltin oxide, tolue 90 mL was added, and the mixture was heated under reflux for 8 hours while replacing toluene. Distill off toluene After that, purification is performed by column chromatography (silica gel, ethyl acetate / hexane). No, 6.9 g of the compound represented by the formula (I-3-3) was obtained.
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