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[ CAS No. 2163-42-0 ] {[proInfo.proName]}

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Chemical Structure| 2163-42-0
Chemical Structure| 2163-42-0
Structure of 2163-42-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2163-42-0 ]

CAS No. :2163-42-0 MDL No. :MFCD00082586
Formula : C4H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QWGRWMMWNDWRQN-UHFFFAOYSA-N
M.W : 90.12 Pubchem ID :75103
Synonyms :

Calculated chemistry of [ 2163-42-0 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 23.67
TPSA : 40.46 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 0.24
Log Po/w (WLOGP) : -0.39
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : 0.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.42
Solubility : 34.4 mg/ml ; 0.382 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 20.2 mg/ml ; 0.224 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.12
Solubility : 119.0 mg/ml ; 1.32 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2163-42-0 ]

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

Application In Synthesis of [ 2163-42-0 ]

* 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 [ 2163-42-0 ]
  • Downstream synthetic route of [ 2163-42-0 ]

[ 2163-42-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 50-00-0 ]
  • [ 75-07-0 ]
  • [ 115-77-5 ]
  • [ 2163-42-0 ]
  • [ 4704-94-3 ]
  • [ 504-63-2 ]
Reference: [1] Polish Journal of Chemistry, 1981, vol. 55, # 6, p. 1393 - 1403
[2] Polish Journal of Chemistry, 1981, vol. 55, # 6, p. 1393 - 1403
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