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[ CAS No. 112-35-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 112-35-6
Chemical Structure| 112-35-6
Structure of 112-35-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 112-35-6 ]

CAS No. :112-35-6 MDL No. :MFCD00002875
Formula : C7H16O4 Boiling Point : -
Linear Structure Formula :HO(C2H4O)3CH3 InChI Key :JLGLQAWTXXGVEM-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :8178
Synonyms :
Chemical Name :2-(2-(2-Methoxyethoxy)ethoxy)ethanol

Calculated chemistry of [ 112-35-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.18
TPSA : 47.92 ?2

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) : -8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : -1.04
Log Po/w (WLOGP) : -0.34
Log Po/w (MLOGP) : -0.77
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.33
Solubility : 347.0 mg/ml ; 2.11 mol/l
Class : Highly soluble
Log S (Ali) : 0.52
Solubility : 546.0 mg/ml ; 3.32 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.33
Solubility : 7.63 mg/ml ; 0.0465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.34

Safety of [ 112-35-6 ]

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

Application In Synthesis of [ 112-35-6 ]

* 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 [ 112-35-6 ]
  • Downstream synthetic route of [ 112-35-6 ]

[ 112-35-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 112-35-6 ]
  • [ 854601-70-0 ]
Reference: [1] Patent: WO2018/96464, 2018, A1,
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